1-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C27H26ClFN8O3 — CID 156505260

IUPAC1-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)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(OCc5cnc(OCF)cn5)c(Cl)c4)c3n2)C1
InChIInChI=1S/C27H26ClFN8O3/c1-3-25(38)37-9-8-19(13-37)36(2)23-7-5-21-26(35-23)27(33-16-32-21)34-17-4-6-22(20(28)10-17)39-14-18-11-31-24(12-30-18)40-15-29/h3-7,10-12,16,19H,1,8-9,13-15H2,2H3,(H,32,33,34)/t19-/m0/s1
InChIKeyHMJZIZKOTBSJCY-IBGZPJMESA-N
MW565.01 g/mol
LogP4.32
Rot. Bonds10

About 1-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)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-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156505260) has the molecular formula C27H26ClFN8O3 and a molecular weight of 565.01 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)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-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID156505260
Molecular FormulaC27H26ClFN8O3
Molecular Weight565.01 g/mol
Exact Mass564.18
IUPAC Name1-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)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(OCc5cnc(OCF)cn5)c(Cl)c4)c3n2)C1
InChIInChI=1S/C27H26ClFN8O3/c1-3-25(38)37-9-8-19(13-37)36(2)23-7-5-21-26(35-23)27(33-16-32-21)34-17-4-6-22(20(28)10-17)39-14-18-11-31-24(12-30-18)40-15-29/h3-7,10-12,16,19H,1,8-9,13-15H2,2H3,(H,32,33,34)/t19-/m0/s1
InChIKeyHMJZIZKOTBSJCY-IBGZPJMESA-N
XLogP4.32
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.01
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)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-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 156505260) is 1-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)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-[[5-(fluoromethoxy)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-[[5-(fluoromethoxy)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(OCc5cnc(OCF)cn5)c(Cl)c4)c3n2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HMJZIZKOTBSJCY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26ClFN8O3/c1-3-25(38)37-9-8-19(13-37)36(2)23-7-5-21-26(35-23)27(33-16-32-21)34-17-4-6-22(20(28)10-17)39-14-18-11-31-24(12-30-18)40-15-29/h3-7,10-12,16,19H,1,8-9,13-15H2,2H3,(H,32,33,34)/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)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-[[5-(fluoromethoxy)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 565.01 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)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 156505260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).