2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide

C27H33FN6O2 — CID 175513354

IUPAC2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide
SMILESCC=CN1CCC(NC(=O)c2ccc([C@H](C)Nc3ncc4ccc(=O)n(C(C)C)c4n3)cc2F)CC1
InChIInChI=1S/C27H33FN6O2/c1-5-12-33-13-10-21(11-14-33)31-26(36)22-8-6-19(15-23(22)28)18(4)30-27-29-16-20-7-9-24(35)34(17(2)3)25(20)32-27/h5-9,12,15-18,21H,10-11,13-14H2,1-4H3,(H,31,36)(H,29,30,32)/t18-/m0/s1
InChIKeyKKZPYEXBRMUNRG-SFHVURJKSA-N
MW492.60 g/mol
LogP4.41
Rot. Bonds7

About 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide

2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide (PubChem CID 175513354) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide
PubChem CID175513354
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide
SMILESCC=CN1CCC(NC(=O)c2ccc([C@H](C)Nc3ncc4ccc(=O)n(C(C)C)c4n3)cc2F)CC1
InChIInChI=1S/C27H33FN6O2/c1-5-12-33-13-10-21(11-14-33)31-26(36)22-8-6-19(15-23(22)28)18(4)30-27-29-16-20-7-9-24(35)34(17(2)3)25(20)32-27/h5-9,12,15-18,21H,10-11,13-14H2,1-4H3,(H,31,36)(H,29,30,32)/t18-/m0/s1
InChIKeyKKZPYEXBRMUNRG-SFHVURJKSA-N
XLogP4.41
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide?
The IUPAC name of 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide (CID 175513354) is 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide is CC=CN1CCC(NC(=O)c2ccc([C@H](C)Nc3ncc4ccc(=O)n(C(C)C)c4n3)cc2F)CC1.
What is the InChIKey of 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide?
The InChIKey is KKZPYEXBRMUNRG-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-5-12-33-13-10-21(11-14-33)31-26(36)22-8-6-19(15-23(22)28)18(4)30-27-29-16-20-7-9-24(35)34(17(2)3)25(20)32-27/h5-9,12,15-18,21H,10-11,13-14H2,1-4H3,(H,31,36)(H,29,30,32)/t18-/m0/s1.
What are the key properties of 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide?
2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide has a molecular weight of 492.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide is sourced from PubChem (CID 175513354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).