2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine

C112H135ClFN39S — CID 158429422

About 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine

2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine (PubChem CID 158429422) has the molecular formula C112H135ClFN39S and a molecular weight of 2114.10 g/mol. Its IUPAC name is 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine
• PubChem CID: 158429422
• Molecular Formula: C112H135ClFN39S
• Molecular Weight: 2114.10 g/mol
• Exact Mass: 2112.12
• IUPAC Name: 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine
• SMILES: CC(C)(C)c1nccc2[nH]cnc12.CC(C)c1nc(N)nc2nc[nH]c12.CC(C)c1nccc2cccnc12.CC(C)c1nccc2scnc12.CC(C)c1ncnc2[nH]cc(F)c12.Cc1nc(C(C)C)c2[nH]cnc2n1.Cc1nc(N)nc(C(C)C)c1C#N.[C-]#[N+]c1c(C)nc(C)nc1C(C)C.[C-]#[N+]c1c(Cl)nc(C)nc1C(C)C.[C-]#[N+]c1c(N)ncnc1C(C)C.[C-]#[N+]c1c[nH]c2ccnc(C(C)C)c12.[C-]#[N+]c1cnc(C)nc1C(C)C
• InChI: InChI=1S/C11H11N3.C11H12N2.2C10H13N3.C9H10ClN3.C9H10FN3.2C9H12N4.C9H11N3.C9H10N2S.C8H11N5.C8H10N4/c1-7(2)11-10-8(4-5-13-11)14-6-9(10)12-3;1-8(2)10-11-9(5-7-13-10)4-3-6-12-11;1-10(2,3)9-8-7(4-5-11-9)12-6-13-8;1-6(2)9-10(11-5)7(3)12-8(4)13-9;1-5(2)7-8(11-4)9(10)13-6(3)12-7;1-5(2)8-7-6(10)3-11-9(7)13-4-12-8;1-5(2)7-8-9(11-4-10-8)13-6(3)12-7;1-5(2)8-7(4-10)6(3)12-9(11)13-8;1-6(2)9-8(10-4)5-11-7(3)12-9;1-6(2)8-9-7(3-4-10-8)12-5-11-9;1-4(2)5-6-7(11-3-10-6)13-8(9)12-5;1-5(2)6-7(10-3)8(9)12-4-11-6/h4-7,14H,1-2H3;3-8H,1-2H3;4-6H,1-3H3,(H,12,13);6H,1-4H3;5H,1-3H3;3-5H,1-2H3,(H,11,12,13);4-5H,1-3H3,(H,10,11,12,13);5H,1-3H3,(H2,11,12,13);5-6H,1-3H3;3-6H,1-2H3;3-4H,1-2H3,(H3,9,10,11,12,13);4-5H,1-2H3,(H2,9,11,12)
• InChIKey: HBLXZEIHSXORMQ-UHFFFAOYSA-N
• XLogP: 27.56
• TPSA: 524.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2114.10
LogP ≤ 5	27.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine?

The IUPAC name of 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine (CID 158429422) is 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine.

What is the SMILES notation for 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine?

The canonical SMILES for 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine is CC(C)(C)c1nccc2[nH]cnc12.CC(C)c1nc(N)nc2nc[nH]c12.CC(C)c1nccc2cccnc12.CC(C)c1nccc2scnc12.CC(C)c1ncnc2[nH]cc(F)c12.Cc1nc(C(C)C)c2[nH]cnc2n1.Cc1nc(N)nc(C(C)C)c1C#N.[C-]#[N+]c1c(C)nc(C)nc1C(C)C.[C-]#[N+]c1c(Cl)nc(C)nc1C(C)C.[C-]#[N+]c1c(N)ncnc1C(C)C.[C-]#[N+]c1c[nH]c2ccnc(C(C)C)c12.[C-]#[N+]c1cnc(C)nc1C(C)C.

What is the InChIKey of 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine?

The InChIKey is HBLXZEIHSXORMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3.C11H12N2.2C10H13N3.C9H10ClN3.C9H10FN3.2C9H12N4.C9H11N3.C9H10N2S.C8H11N5.C8H10N4/c1-7(2)11-10-8(4-5-13-11)14-6-9(10)12-3;1-8(2)10-11-9(5-7-13-10)4-3-6-12-11;1-10(2,3)9-8-7(4-5-11-9)12-6-13-8;1-6(2)9-10(11-5)7(3)12-8(4)13-9;1-5(2)7-8(11-4)9(10)13-6(3)12-7;1-5(2)8-7-6(10)3-11-9(7)13-4-12-8;1-5(2)7-8-9(11-4-10-8)13-6(3)12-7;1-5(2)8-7(4-10)6(3)12-9(11)13-8;1-6(2)9-8(10-4)5-11-7(3)12-9;1-6(2)8-9-7(3-4-10-8)12-5-11-9;1-4(2)5-6-7(11-3-10-6)13-8(9)12-5;1-5(2)6-7(10-3)8(9)12-4-11-6/h4-7,14H,1-2H3;3-8H,1-2H3;4-6H,1-3H3,(H,12,13);6H,1-4H3;5H,1-3H3;3-5H,1-2H3,(H,11,12,13);4-5H,1-3H3,(H,10,11,12,13);5H,1-3H3,(H2,11,12,13);5-6H,1-3H3;3-6H,1-2H3;3-4H,1-2H3,(H3,9,10,11,12,13);4-5H,1-2H3,(H2,9,11,12).

What are the key properties of 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine?

2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine has a molecular weight of 2114.10 g/mol, XLogP of 27.56, 11 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-methyl-6-propan-2-ylpyrimidine-5-carbonitrile;4-tert-butyl-1H-imidazo[4,5-c]pyridine;4-chloro-5-isocyano-2-methyl-6-propan-2-ylpyrimidine;5-fluoro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;5-isocyano-2,4-dimethyl-6-propan-2-ylpyrimidine;5-isocyano-2-methyl-4-propan-2-ylpyrimidine;5-isocyano-6-propan-2-ylpyrimidin-4-amine;3-isocyano-4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;2-methyl-6-propan-2-yl-7H-purine;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-7H-purin-2-amine;4-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine is sourced from PubChem (CID 158429422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).