tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide

C83H94Cl10N16O10 — CID 159816381

IUPACtert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide
SMILESCC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CC(C)c1ccccc1N.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl
InChIInChI=1S/C26H31Cl2N5O3.C16H14Cl3N3O2.C16H13Cl2N3O2.C10H20N2O2.C9H13N.C6H3Cl3N2O/c1-15(2)17-9-7-8-10-20(17)33-23-18(13-19(27)21(28)29-23)22(30-24(33)34)32-12-11-31(14-16(32)3)25(35)36-26(4,5)6;1-8(2)9-5-3-4-6-12(9)20-16(24)22-15(23)10-7-11(17)14(19)21-13(10)18;1-8(2)9-5-3-4-6-12(9)21-14-10(15(22)20-16(21)23)7-11(17)13(18)19-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)8-5-3-4-6-9(8)10;7-3-1-2(6(10)12)4(8)11-5(3)9/h7-10,13,15-16H,11-12,14H2,1-6H3;3-8H,1-2H3,(H2,20,22,23,24);3-8H,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;3-7H,10H2,1-2H3;1H,(H2,10,12)/t16-;;;8-;;/m0..0../s1
InChIKeyNLRAMXKJPQXKSF-VOHNRJAWSA-N
MW1830.30 g/mol
LogP20.04
Rot. Bonds10

About tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide

tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide (PubChem CID 159816381) has the molecular formula C83H94Cl10N16O10 and a molecular weight of 1830.30 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide
PubChem CID159816381
Molecular FormulaC83H94Cl10N16O10
Molecular Weight1830.30 g/mol
Exact Mass1824.42
IUPAC Nametert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide
SMILESCC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CC(C)c1ccccc1N.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl
InChIInChI=1S/C26H31Cl2N5O3.C16H14Cl3N3O2.C16H13Cl2N3O2.C10H20N2O2.C9H13N.C6H3Cl3N2O/c1-15(2)17-9-7-8-10-20(17)33-23-18(13-19(27)21(28)29-23)22(30-24(33)34)32-12-11-31(14-16(32)3)25(35)36-26(4,5)6;1-8(2)9-5-3-4-6-12(9)20-16(24)22-15(23)10-7-11(17)14(19)21-13(10)18;1-8(2)9-5-3-4-6-12(9)21-14-10(15(22)20-16(21)23)7-11(17)13(18)19-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)8-5-3-4-6-9(8)10;7-3-1-2(6(10)12)4(8)11-5(3)9/h7-10,13,15-16H,11-12,14H2,1-6H3;3-8H,1-2H3,(H2,20,22,23,24);3-8H,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;3-7H,10H2,1-2H3;1H,(H2,10,12)/t16-;;;8-;;/m0..0../s1
InChIKeyNLRAMXKJPQXKSF-VOHNRJAWSA-N
XLogP20.04
TPSA342.97 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001830.30
LogP ≤ 520.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?
The IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide (CID 159816381) is tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide.
What is the SMILES notation for tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?
The canonical SMILES for tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide is CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CC(C)c1ccccc1N.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.
What is the InChIKey of tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?
The InChIKey is NLRAMXKJPQXKSF-VOHNRJAWSA-N. The full InChI is InChI=1S/C26H31Cl2N5O3.C16H14Cl3N3O2.C16H13Cl2N3O2.C10H20N2O2.C9H13N.C6H3Cl3N2O/c1-15(2)17-9-7-8-10-20(17)33-23-18(13-19(27)21(28)29-23)22(30-24(33)34)32-12-11-31(14-16(32)3)25(35)36-26(4,5)6;1-8(2)9-5-3-4-6-12(9)20-16(24)22-15(23)10-7-11(17)14(19)21-13(10)18;1-8(2)9-5-3-4-6-12(9)21-14-10(15(22)20-16(21)23)7-11(17)13(18)19-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)8-5-3-4-6-9(8)10;7-3-1-2(6(10)12)4(8)11-5(3)9/h7-10,13,15-16H,11-12,14H2,1-6H3;3-8H,1-2H3,(H2,20,22,23,24);3-8H,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;3-7H,10H2,1-2H3;1H,(H2,10,12)/t16-;;;8-;;/m0..0../s1.
What are the key properties of tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?
tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide has a molecular weight of 1830.30 g/mol, XLogP of 20.04, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-propan-2-ylaniline;2,5,6-trichloro-N-[(2-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide is sourced from PubChem (CID 159816381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).