N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide

C26H24FN7O2 — CID 141494039

IUPACN-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(OCc4ccc(F)cc4)nc3cn2)n1
InChIInChI=1S/C26H24FN7O2/c1-2-24(35)32-22-7-5-6-21(30-22)31-23-14-19-20(15-28-23)29-26(33-25(19)34-12-3-4-13-34)36-16-17-8-10-18(27)11-9-17/h2,5-11,14-15H,1,3-4,12-13,16H2,(H2,28,30,31,32,35)
InChIKeyYROPMLCWHUESRV-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.61
Rot. Bonds8

About N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide

N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide (PubChem CID 141494039) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide
PubChem CID141494039
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC NameN-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(OCc4ccc(F)cc4)nc3cn2)n1
InChIInChI=1S/C26H24FN7O2/c1-2-24(35)32-22-7-5-6-21(30-22)31-23-14-19-20(15-28-23)29-26(33-25(19)34-12-3-4-13-34)36-16-17-8-10-18(27)11-9-17/h2,5-11,14-15H,1,3-4,12-13,16H2,(H2,28,30,31,32,35)
InChIKeyYROPMLCWHUESRV-UHFFFAOYSA-N
XLogP4.61
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide (CID 141494039) is N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(OCc4ccc(F)cc4)nc3cn2)n1.
What is the InChIKey of N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide?
The InChIKey is YROPMLCWHUESRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-2-24(35)32-22-7-5-6-21(30-22)31-23-14-19-20(15-28-23)29-26(33-25(19)34-12-3-4-13-34)36-16-17-8-10-18(27)11-9-17/h2,5-11,14-15H,1,3-4,12-13,16H2,(H2,28,30,31,32,35).
What are the key properties of N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide?
N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide has a molecular weight of 485.52 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[(4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 141494039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).