4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C27H27FN8 — CID 118893390

IUPAC4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CN2CCNCC2)c1-c1ccccc1
InChIInChI=1S/C27H27FN8/c1-17(34-27-21(14-29)26(30)32-16-33-27)25-24(18-5-3-2-4-6-18)22(15-36-11-9-31-10-12-36)20-13-19(28)7-8-23(20)35-25/h2-8,13,16-17,31H,9-12,15H2,1H3,(H3,30,32,33,34)/t17-/m0/s1
InChIKeyYMRGNZOOPLZVIG-KRWDZBQOSA-N
MW482.57 g/mol
LogP3.86
Rot. Bonds6

About 4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118893390) has the molecular formula C27H27FN8 and a molecular weight of 482.57 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118893390
Molecular FormulaC27H27FN8
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CN2CCNCC2)c1-c1ccccc1
InChIInChI=1S/C27H27FN8/c1-17(34-27-21(14-29)26(30)32-16-33-27)25-24(18-5-3-2-4-6-18)22(15-36-11-9-31-10-12-36)20-13-19(28)7-8-23(20)35-25/h2-8,13,16-17,31H,9-12,15H2,1H3,(H3,30,32,33,34)/t17-/m0/s1
InChIKeyYMRGNZOOPLZVIG-KRWDZBQOSA-N
XLogP3.86
TPSA115.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118893390) is 4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CN2CCNCC2)c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is YMRGNZOOPLZVIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27FN8/c1-17(34-27-21(14-29)26(30)32-16-33-27)25-24(18-5-3-2-4-6-18)22(15-36-11-9-31-10-12-36)20-13-19(28)7-8-23(20)35-25/h2-8,13,16-17,31H,9-12,15H2,1H3,(H3,30,32,33,34)/t17-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 482.57 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118893390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).