(2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide

C30H31ClN8O2 — CID 167434837

IUPAC(2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide
SMILESC=C/C=C\C(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H]2CN(C)C[C@@H]21
InChIInChI=1S/C30H31ClN8O2/c1-4-5-9-28(40)34-22-13-23(27(41-3)14-25(22)38-12-10-19-17-37(2)18-26(19)38)35-30-32-16-21(31)29(36-30)20-15-33-39-11-7-6-8-24(20)39/h4-9,11,13-16,19,26H,1,10,12,17-18H2,2-3H3,(H,34,40)(H,32,35,36)/b9-5-/t19-,26+/m1/s1
InChIKeyJNWPTROXTYUQNX-YECIFLTISA-N
MW571.09 g/mol
LogP5.02
Rot. Bonds8

About (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide

(2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide (PubChem CID 167434837) has the molecular formula C30H31ClN8O2 and a molecular weight of 571.09 g/mol. Its IUPAC name is (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide
PubChem CID167434837
Molecular FormulaC30H31ClN8O2
Molecular Weight571.09 g/mol
Exact Mass570.23
IUPAC Name(2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide
SMILESC=C/C=C\C(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H]2CN(C)C[C@@H]21
InChIInChI=1S/C30H31ClN8O2/c1-4-5-9-28(40)34-22-13-23(27(41-3)14-25(22)38-12-10-19-17-37(2)18-26(19)38)35-30-32-16-21(31)29(36-30)20-15-33-39-11-7-6-8-24(20)39/h4-9,11,13-16,19,26H,1,10,12,17-18H2,2-3H3,(H,34,40)(H,32,35,36)/b9-5-/t19-,26+/m1/s1
InChIKeyJNWPTROXTYUQNX-YECIFLTISA-N
XLogP5.02
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide with MolForge

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Related Compounds

(2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide
CID 167434903
N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
CID 118036887
(E)-N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
CID 73294507
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine
CID 174839968
(2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide
CID 167434893
N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-(dimethylamino)butanamide
CID 73356867
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine
CID 154245636
1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 68608062
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)benzene-1,3-diamine
CID 86677239
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine
CID 134587841
N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide
CID 139377702
N-[5-[[4-(1-cyclopropylindol-3-yl)-5-dimethylphosphorylpyrimidin-2-yl]amino]-4-methoxy-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]prop-2-enamide
CID 167008371

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide?
The IUPAC name of (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide (CID 167434837) is (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide.
What is the SMILES notation for (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide?
The canonical SMILES for (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide is C=C/C=C\C(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H]2CN(C)C[C@@H]21.
What is the InChIKey of (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide?
The InChIKey is JNWPTROXTYUQNX-YECIFLTISA-N. The full InChI is InChI=1S/C30H31ClN8O2/c1-4-5-9-28(40)34-22-13-23(27(41-3)14-25(22)38-12-10-19-17-37(2)18-26(19)38)35-30-32-16-21(31)29(36-30)20-15-33-39-11-7-6-8-24(20)39/h4-9,11,13-16,19,26H,1,10,12,17-18H2,2-3H3,(H,34,40)(H,32,35,36)/b9-5-/t19-,26+/m1/s1.
What are the key properties of (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide?
(2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide has a molecular weight of 571.09 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide is sourced from PubChem (CID 167434837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).