4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C27H21FN8 — CID 86695297

IUPAC4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cccnc1-c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C27H21FN8/c1-15-6-5-11-32-24(15)22-18-12-17(28)8-9-20(18)36-25(23(22)21-7-3-4-10-31-21)16(2)35-27-19(13-29)26(30)33-14-34-27/h3-12,14,16H,1-2H3,(H3,30,33,34,35)/t16-/m0/s1
InChIKeyVXJBGHCGMXIXTO-INIZCTEOSA-N
MW476.52 g/mol
LogP5.22
Rot. Bonds5

About 4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86695297) has the molecular formula C27H21FN8 and a molecular weight of 476.52 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86695297
Molecular FormulaC27H21FN8
Molecular Weight476.52 g/mol
Exact Mass476.19
IUPAC Name4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cccnc1-c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C27H21FN8/c1-15-6-5-11-32-24(15)22-18-12-17(28)8-9-20(18)36-25(23(22)21-7-3-4-10-31-21)16(2)35-27-19(13-29)26(30)33-14-34-27/h3-12,14,16H,1-2H3,(H3,30,33,34,35)/t16-/m0/s1
InChIKeyVXJBGHCGMXIXTO-INIZCTEOSA-N
XLogP5.22
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 86695297) is 4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1cccnc1-c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12.
What is the InChIKey of 4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is VXJBGHCGMXIXTO-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21FN8/c1-15-6-5-11-32-24(15)22-18-12-17(28)8-9-20(18)36-25(23(22)21-7-3-4-10-31-21)16(2)35-27-19(13-29)26(30)33-14-34-27/h3-12,14,16H,1-2H3,(H3,30,33,34,35)/t16-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 476.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86695297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).