2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C29H24FN7O2 — CID 129262525

IUPAC2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2c([C@H](C)Nc3nc(N)nc(N)c3C#N)c(-c3ccccc3)c(=O)n3cc(F)ccc23)cc1
InChIInChI=1S/C29H24FN7O2/c1-16(34-27-21(14-31)26(32)35-29(33)36-27)23-24(18-8-11-20(39-2)12-9-18)22-13-10-19(30)15-37(22)28(38)25(23)17-6-4-3-5-7-17/h3-13,15-16H,1-2H3,(H5,32,33,34,35,36)/t16-/m0/s1
InChIKeyBQCMIJCXWCRQBL-INIZCTEOSA-N
MW521.56 g/mol
LogP4.78
Rot. Bonds6

About 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 129262525) has the molecular formula C29H24FN7O2 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID129262525
Molecular FormulaC29H24FN7O2
Molecular Weight521.56 g/mol
Exact Mass521.20
IUPAC Name2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2c([C@H](C)Nc3nc(N)nc(N)c3C#N)c(-c3ccccc3)c(=O)n3cc(F)ccc23)cc1
InChIInChI=1S/C29H24FN7O2/c1-16(34-27-21(14-31)26(32)35-29(33)36-27)23-24(18-8-11-20(39-2)12-9-18)22-13-10-19(30)15-37(22)28(38)25(23)17-6-4-3-5-7-17/h3-13,15-16H,1-2H3,(H5,32,33,34,35,36)/t16-/m0/s1
InChIKeyBQCMIJCXWCRQBL-INIZCTEOSA-N
XLogP4.78
TPSA144.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 129262525) is 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is COc1ccc(-c2c([C@H](C)Nc3nc(N)nc(N)c3C#N)c(-c3ccccc3)c(=O)n3cc(F)ccc23)cc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is BQCMIJCXWCRQBL-INIZCTEOSA-N. The full InChI is InChI=1S/C29H24FN7O2/c1-16(34-27-21(14-31)26(32)35-29(33)36-27)23-24(18-8-11-20(39-2)12-9-18)22-13-10-19(30)15-37(22)28(38)25(23)17-6-4-3-5-7-17/h3-13,15-16H,1-2H3,(H5,32,33,34,35,36)/t16-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 521.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129262525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).