2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C21H15ClF3N9O — CID 86763202

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C21H15ClF3N9O/c1-9(30-17-12(6-26)16(27)32-20(28)33-17)18-31-14-4-2-3-13(22)15(14)19(35)34(18)11-5-10(7-29-8-11)21(23,24)25/h2-5,7-9H,1H3,(H5,27,28,30,32,33)/t9-/m0/s1
InChIKeyCJDXCNMXBFZNDX-VIFPVBQESA-N
MW501.86 g/mol
LogP3.45
Rot. Bonds4

About 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763202) has the molecular formula C21H15ClF3N9O and a molecular weight of 501.86 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86763202
Molecular FormulaC21H15ClF3N9O
Molecular Weight501.86 g/mol
Exact Mass501.10
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C21H15ClF3N9O/c1-9(30-17-12(6-26)16(27)32-20(28)33-17)18-31-14-4-2-3-13(22)15(14)19(35)34(18)11-5-10(7-29-8-11)21(23,24)25/h2-5,7-9H,1H3,(H5,27,28,30,32,33)/t9-/m0/s1
InChIKeyCJDXCNMXBFZNDX-VIFPVBQESA-N
XLogP3.45
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.86
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 86763202) is 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(F)(F)F)c1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is CJDXCNMXBFZNDX-VIFPVBQESA-N. The full InChI is InChI=1S/C21H15ClF3N9O/c1-9(30-17-12(6-26)16(27)32-20(28)33-17)18-31-14-4-2-3-13(22)15(14)19(35)34(18)11-5-10(7-29-8-11)21(23,24)25/h2-5,7-9H,1H3,(H5,27,28,30,32,33)/t9-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 501.86 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).