1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one

C27H33ClN6O3 — CID 126576995

IUPAC1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CN(CCN3CC(c4cc(OC)cc(OC)c4Cl)=Cc4cnc(NC)nc43)C[C@H]2C1
InChIInChI=1S/C27H33ClN6O3/c1-5-24(35)34-15-19-12-32(13-20(19)16-34)6-7-33-14-18(8-17-11-30-27(29-2)31-26(17)33)22-9-21(36-3)10-23(37-4)25(22)28/h5,8-11,19-20H,1,6-7,12-16H2,2-4H3,(H,29,30,31)/t19-,20+
InChIKeyKYXJRBHGMYXOCD-BGYRXZFFSA-N
MW525.05 g/mol
LogP3.13
Rot. Bonds8

About 1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one

1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one (PubChem CID 126576995) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
PubChem CID126576995
Molecular FormulaC27H33ClN6O3
Molecular Weight525.05 g/mol
Exact Mass524.23
IUPAC Name1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CN(CCN3CC(c4cc(OC)cc(OC)c4Cl)=Cc4cnc(NC)nc43)C[C@H]2C1
InChIInChI=1S/C27H33ClN6O3/c1-5-24(35)34-15-19-12-32(13-20(19)16-34)6-7-33-14-18(8-17-11-30-27(29-2)31-26(17)33)22-9-21(36-3)10-23(37-4)25(22)28/h5,8-11,19-20H,1,6-7,12-16H2,2-4H3,(H,29,30,31)/t19-,20+
InChIKeyKYXJRBHGMYXOCD-BGYRXZFFSA-N
XLogP3.13
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one (CID 126576995) is 1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2CN(CCN3CC(c4cc(OC)cc(OC)c4Cl)=Cc4cnc(NC)nc43)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
The InChIKey is KYXJRBHGMYXOCD-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H33ClN6O3/c1-5-24(35)34-15-19-12-32(13-20(19)16-34)6-7-33-14-18(8-17-11-30-27(29-2)31-26(17)33)22-9-21(36-3)10-23(37-4)25(22)28/h5,8-11,19-20H,1,6-7,12-16H2,2-4H3,(H,29,30,31)/t19-,20+.
What are the key properties of 1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one has a molecular weight of 525.05 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 126576995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).