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

C27H25ClFN7O2 — CID 156505391

IUPAC1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)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(OCc5cccc(F)n5)c(Cl)c4)c3n2)C1
InChIInChI=1S/C27H25ClFN7O2/c1-3-25(37)36-12-11-19(14-36)35(2)24-10-8-21-26(34-24)27(31-16-30-21)33-17-7-9-22(20(28)13-17)38-15-18-5-4-6-23(29)32-18/h3-10,13,16,19H,1,11-12,14-15H2,2H3,(H,30,31,33)/t19-/m0/s1
InChIKeyNEIOQTPGTKOFNG-IBGZPJMESA-N
MW534.00 g/mol
LogP4.76
Rot. Bonds8

About 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)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-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156505391) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)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-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID156505391
Molecular FormulaC27H25ClFN7O2
Molecular Weight534.00 g/mol
Exact Mass533.17
IUPAC Name1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)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(OCc5cccc(F)n5)c(Cl)c4)c3n2)C1
InChIInChI=1S/C27H25ClFN7O2/c1-3-25(37)36-12-11-19(14-36)35(2)24-10-8-21-26(34-24)27(31-16-30-21)33-17-7-9-22(20(28)13-17)38-15-18-5-4-6-23(29)32-18/h3-10,13,16,19H,1,11-12,14-15H2,2H3,(H,30,31,33)/t19-/m0/s1
InChIKeyNEIOQTPGTKOFNG-IBGZPJMESA-N
XLogP4.76
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(6-fluoro-2-pyridinyl)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-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 156505391) is 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)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-fluoro-2-pyridinyl)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-fluoro-2-pyridinyl)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(OCc5cccc(F)n5)c(Cl)c4)c3n2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NEIOQTPGTKOFNG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-3-25(37)36-12-11-19(14-36)35(2)24-10-8-21-26(34-24)27(31-16-30-21)33-17-7-9-22(20(28)13-17)38-15-18-5-4-6-23(29)32-18/h3-10,13,16,19H,1,11-12,14-15H2,2H3,(H,30,31,33)/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)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-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 534.00 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156505391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).