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

C22H18FN7O — CID 118630925

IUPAC2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H18FN7O/c1-12(27-20-17(10-24)19(25)28-22(26)29-20)16-9-15-8-7-14(23)11-30(15)21(31)18(16)13-5-3-2-4-6-13/h2-9,11-12H,1H3,(H5,25,26,27,28,29)/t12-/m0/s1
InChIKeySSHWKFPRWQRASS-LBPRGKRZSA-N
MW415.43 g/mol
LogP3.10
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118630925) has the molecular formula C22H18FN7O and a molecular weight of 415.43 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118630925
Molecular FormulaC22H18FN7O
Molecular Weight415.43 g/mol
Exact Mass415.16
IUPAC Name2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H18FN7O/c1-12(27-20-17(10-24)19(25)28-22(26)29-20)16-9-15-8-7-14(23)11-30(15)21(31)18(16)13-5-3-2-4-6-13/h2-9,11-12H,1H3,(H5,25,26,27,28,29)/t12-/m0/s1
InChIKeySSHWKFPRWQRASS-LBPRGKRZSA-N
XLogP3.10
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 118630925) is 2,4-diamino-6-[[(1S)-1-(7-fluoro-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-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is SSHWKFPRWQRASS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18FN7O/c1-12(27-20-17(10-24)19(25)28-22(26)29-20)16-9-15-8-7-14(23)11-30(15)21(31)18(16)13-5-3-2-4-6-13/h2-9,11-12H,1H3,(H5,25,26,27,28,29)/t12-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 415.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118630925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).