4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

C23H18FN7O2 — CID 134427713

IUPAC4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1nc2ccc(F)cc2c(=O)n1Cc1ccccn1
InChIInChI=1S/C23H18FN7O2/c1-13(29-21-19-18(32)7-9-26-20(19)27-12-28-21)22-30-17-6-5-14(24)10-16(17)23(33)31(22)11-15-4-2-3-8-25-15/h2-10,12-13H,11H2,1H3,(H2,26,27,28,29,32)/t13-/m0/s1
InChIKeySKSUKVPDZNYUFW-ZDUSSCGKSA-N
MW443.44 g/mol
LogP2.78
Rot. Bonds5

About 4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 134427713) has the molecular formula C23H18FN7O2 and a molecular weight of 443.44 g/mol. Its IUPAC name is 4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID134427713
Molecular FormulaC23H18FN7O2
Molecular Weight443.44 g/mol
Exact Mass443.15
IUPAC Name4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1nc2ccc(F)cc2c(=O)n1Cc1ccccn1
InChIInChI=1S/C23H18FN7O2/c1-13(29-21-19-18(32)7-9-26-20(19)27-12-28-21)22-30-17-6-5-14(24)10-16(17)23(33)31(22)11-15-4-2-3-8-25-15/h2-10,12-13H,11H2,1H3,(H2,26,27,28,29,32)/t13-/m0/s1
InChIKeySKSUKVPDZNYUFW-ZDUSSCGKSA-N
XLogP2.78
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 134427713) is 4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1nc2ccc(F)cc2c(=O)n1Cc1ccccn1.
What is the InChIKey of 4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is SKSUKVPDZNYUFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18FN7O2/c1-13(29-21-19-18(32)7-9-26-20(19)27-12-28-21)22-30-17-6-5-14(24)10-16(17)23(33)31(22)11-15-4-2-3-8-25-15/h2-10,12-13H,11H2,1H3,(H2,26,27,28,29,32)/t13-/m0/s1.
What are the key properties of 4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 443.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[6-fluoro-4-oxo-3-(pyridin-2-ylmethyl)quinazolin-2-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 134427713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).