1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C27H25ClF2N8O2 — CID 156504930

About 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156504930) has the molecular formula C27H25ClF2N8O2 and a molecular weight of 567.00 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 156504930
• Molecular Formula: C27H25ClF2N8O2
• Molecular Weight: 567.00 g/mol
• Exact Mass: 566.18
• IUPAC Name: 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](N(C)c2ccc3ncnc(Nc4ccc(OCc5cncc(C(F)F)n5)c(Cl)c4)c3n2)C1
• InChI: InChI=1S/C27H25ClF2N8O2/c1-3-24(39)38-9-8-18(13-38)37(2)23-7-5-20-25(36-23)27(33-15-32-20)35-16-4-6-22(19(28)10-16)40-14-17-11-31-12-21(34-17)26(29)30/h3-7,10-12,15,18,26H,1,8-9,13-14H2,2H3,(H,32,33,35)/t18-/m0/s1
• InChIKey: JNYCSZBJLRMFIM-SFHVURJKSA-N
• XLogP: 4.95
• TPSA: 109.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.00
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 156504930) is 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](N(C)c2ccc3ncnc(Nc4ccc(OCc5cncc(C(F)F)n5)c(Cl)c4)c3n2)C1.

What is the InChIKey of 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is JNYCSZBJLRMFIM-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25ClF2N8O2/c1-3-24(39)38-9-8-18(13-38)37(2)23-7-5-20-25(36-23)27(33-15-32-20)35-16-4-6-22(19(28)10-16)40-14-17-11-31-12-21(34-17)26(29)30/h3-7,10-12,15,18,26H,1,8-9,13-14H2,2H3,(H,32,33,35)/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 567.00 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156504930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).