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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(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
SMILESC=CC(=O)N1CC[C@H](N(C)c2ccc3ncnc(Nc4ccc(OCc5cncc(C(F)F)n5)c(Cl)c4)c3n2)C1
InChIInChI=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
InChIKeyJNYCSZBJLRMFIM-SFHVURJKSA-N
MW567.00 g/mol
LogP4.95
Rot. Bonds9

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 Name1-[(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 CID156504930
Molecular FormulaC27H25ClF2N8O2
Molecular Weight567.00 g/mol
Exact Mass566.18
IUPAC Name1-[(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
SMILESC=CC(=O)N1CC[C@H](N(C)c2ccc3ncnc(Nc4ccc(OCc5cncc(C(F)F)n5)c(Cl)c4)c3n2)C1
InChIInChI=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
InChIKeyJNYCSZBJLRMFIM-SFHVURJKSA-N
XLogP4.95
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.00
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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