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

C20H22ClN9O — CID 118572470

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1[C@@H]1CCCNC1
InChIInChI=1S/C20H22ClN9O/c1-10(26-17-12(8-22)16(23)28-20(24)29-17)18-27-14-6-2-5-13(21)15(14)19(31)30(18)11-4-3-7-25-9-11/h2,5-6,10-11,25H,3-4,7,9H2,1H3,(H5,23,24,26,28,29)/t10-,11+/m0/s1
InChIKeyCTEDAXMSXGMIPR-WDEREUQCSA-N
MW439.91 g/mol
LogP1.97
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118572470) has the molecular formula C20H22ClN9O and a molecular weight of 439.91 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118572470
Molecular FormulaC20H22ClN9O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1[C@@H]1CCCNC1
InChIInChI=1S/C20H22ClN9O/c1-10(26-17-12(8-22)16(23)28-20(24)29-17)18-27-14-6-2-5-13(21)15(14)19(31)30(18)11-4-3-7-25-9-11/h2,5-6,10-11,25H,3-4,7,9H2,1H3,(H5,23,24,26,28,29)/t10-,11+/m0/s1
InChIKeyCTEDAXMSXGMIPR-WDEREUQCSA-N
XLogP1.97
TPSA160.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572471
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572597
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572160
2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116
2,4-diamino-6-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118572564
4-amino-6-[1-[5-chloro-3-(1-methylpiperidin-4-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572588
2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573963
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2-[(1S)-1-[(6-amino-5-ethynylpyrimidin-4-yl)amino]ethyl]-5-chloro-3-cyclopropylquinazolin-4-one
CID 118522306
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 118572648
2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234952

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118572470) is 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]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-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1[C@@H]1CCCNC1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is CTEDAXMSXGMIPR-WDEREUQCSA-N. The full InChI is InChI=1S/C20H22ClN9O/c1-10(26-17-12(8-22)16(23)28-20(24)29-17)18-27-14-6-2-5-13(21)15(14)19(31)30(18)11-4-3-7-25-9-11/h2,5-6,10-11,25H,3-4,7,9H2,1H3,(H5,23,24,26,28,29)/t10-,11+/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 439.91 g/mol, XLogP of 1.97, 4 rotatable bonds, 4 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-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118572470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).