N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide

C29H33Cl2N7O5 — CID 135180084

About N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide

N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 135180084) has the molecular formula C29H33Cl2N7O5 and a molecular weight of 630.53 g/mol. Its IUPAC name is N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 135180084
• Molecular Formula: C29H33Cl2N7O5
• Molecular Weight: 630.53 g/mol
• Exact Mass: 629.19
• IUPAC Name: N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CN(C2COC2)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCOC3)c2n1
• InChI: InChI=1S/C29H33Cl2N7O5/c1-4-23(39)34-19-10-38(17-13-43-14-17)11-20(19)36-29-32-9-15-7-18(24-25(30)21(40-2)8-22(41-3)26(24)31)35-28(27(15)37-29)33-16-5-6-42-12-16/h4,7-9,16-17,19-20H,1,5-6,10-14H2,2-3H3,(H,33,35)(H,34,39)(H,32,36,37)/t16?,19-,20+/m0/s1
• InChIKey: FFTJLCKESREORX-KHMGXFTDSA-N
• XLogP: 3.38
• TPSA: 131.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide (CID 135180084) is N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CN(C2COC2)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCOC3)c2n1.

What is the InChIKey of N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is FFTJLCKESREORX-KHMGXFTDSA-N. The full InChI is InChI=1S/C29H33Cl2N7O5/c1-4-23(39)34-19-10-38(17-13-43-14-17)11-20(19)36-29-32-9-15-7-18(24-25(30)21(40-2)8-22(41-3)26(24)31)35-28(27(15)37-29)33-16-5-6-42-12-16/h4,7-9,16-17,19-20H,1,5-6,10-14H2,2-3H3,(H,33,35)(H,34,39)(H,32,36,37)/t16?,19-,20+/m0/s1.

What are the key properties of N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide?

N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 630.53 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 135180084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).