2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

C22H31N7O2 — CID 57471890

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1N1CCOCC1
InChIInChI=1S/C22H31N7O2/c1-14-12-15(6-7-19(14)29-8-10-31-11-9-29)26-21-16(20(24)30)13-25-22(28-21)27-18-5-3-2-4-17(18)23/h6-7,12-13,17-18H,2-5,8-11,23H2,1H3,(H2,24,30)(H2,25,26,27,28)/t17-,18+/m0/s1
InChIKeyNFOCYQHUHPDFOV-ZWKOTPCHSA-N
MW425.54 g/mol
LogP2.15
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 57471890) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID57471890
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1N1CCOCC1
InChIInChI=1S/C22H31N7O2/c1-14-12-15(6-7-19(14)29-8-10-31-11-9-29)26-21-16(20(24)30)13-25-22(28-21)27-18-5-3-2-4-17(18)23/h6-7,12-13,17-18H,2-5,8-11,23H2,1H3,(H2,24,30)(H2,25,26,27,28)/t17-,18+/m0/s1
InChIKeyNFOCYQHUHPDFOV-ZWKOTPCHSA-N
XLogP2.15
TPSA131.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 57471890) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1N1CCOCC1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is NFOCYQHUHPDFOV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-14-12-15(6-7-19(14)29-8-10-31-11-9-29)26-21-16(20(24)30)13-25-22(28-21)27-18-5-3-2-4-17(18)23/h6-7,12-13,17-18H,2-5,8-11,23H2,1H3,(H2,24,30)(H2,25,26,27,28)/t17-,18+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 57471890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).