(2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide

C29H27FN6O2 — CID 25109282

IUPAC(2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccccc2C)n(Cc2cncc(-n3ccc4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C29H27FN6O2/c1-18-6-4-5-7-24(18)27-33-16-25(34-28(37)19(2)31-3)29(38)36(27)17-20-12-23(15-32-14-20)35-11-10-21-13-22(30)8-9-26(21)35/h4-16,19,31H,17H2,1-3H3,(H,34,37)/t19-/m0/s1
InChIKeyLYKMNXSTMAJRQM-IBGZPJMESA-N
MW510.57 g/mol
LogP4.29
Rot. Bonds7

About (2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide

(2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide (PubChem CID 25109282) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is (2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
PubChem CID25109282
Molecular FormulaC29H27FN6O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name(2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccccc2C)n(Cc2cncc(-n3ccc4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C29H27FN6O2/c1-18-6-4-5-7-24(18)27-33-16-25(34-28(37)19(2)31-3)29(38)36(27)17-20-12-23(15-32-14-20)35-11-10-21-13-22(30)8-9-26(21)35/h4-16,19,31H,17H2,1-3H3,(H,34,37)/t19-/m0/s1
InChIKeyLYKMNXSTMAJRQM-IBGZPJMESA-N
XLogP4.29
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide (CID 25109282) is (2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1cnc(-c2ccccc2C)n(Cc2cncc(-n3ccc4cc(F)ccc43)c2)c1=O.
What is the InChIKey of (2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The InChIKey is LYKMNXSTMAJRQM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-18-6-4-5-7-24(18)27-33-16-25(34-28(37)19(2)31-3)29(38)36(27)17-20-12-23(15-32-14-20)35-11-10-21-13-22(30)8-9-26(21)35/h4-16,19,31H,17H2,1-3H3,(H,34,37)/t19-/m0/s1.
What are the key properties of (2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
(2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide has a molecular weight of 510.57 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25109282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).