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

C22H18FN7 — CID 130419016

IUPAC2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccc1
InChIInChI=1S/C22H18FN7/c1-12(27-21-17(11-24)20(25)29-22(26)30-21)16-9-14-7-8-15(23)10-18(14)28-19(16)13-5-3-2-4-6-13/h2-10,12H,1H3,(H5,25,26,27,29,30)/t12-/m0/s1
InChIKeyUXGYFNJNOZVAPL-LBPRGKRZSA-N
MW399.43 g/mol
LogP4.04
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 130419016) has the molecular formula C22H18FN7 and a molecular weight of 399.43 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID130419016
Molecular FormulaC22H18FN7
Molecular Weight399.43 g/mol
Exact Mass399.16
IUPAC Name2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccc1
InChIInChI=1S/C22H18FN7/c1-12(27-21-17(11-24)20(25)29-22(26)30-21)16-9-14-7-8-15(23)10-18(14)28-19(16)13-5-3-2-4-6-13/h2-10,12H,1H3,(H5,25,26,27,29,30)/t12-/m0/s1
InChIKeyUXGYFNJNOZVAPL-LBPRGKRZSA-N
XLogP4.04
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 130419016) is 2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is UXGYFNJNOZVAPL-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18FN7/c1-12(27-21-17(11-24)20(25)29-22(26)30-21)16-9-14-7-8-15(23)10-18(14)28-19(16)13-5-3-2-4-6-13/h2-10,12H,1H3,(H5,25,26,27,29,30)/t12-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 399.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 130419016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).