2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile

C20H23ClN10O — CID 118572648

IUPAC2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=1S/C20H23ClN10O/c1-2-13(26-17-11(10-22)16(23)28-20(24)29-17)18-27-14-5-3-4-12(21)15(14)19(32)31(18)30-8-6-25-7-9-30/h3-5,13,25H,2,6-9H2,1H3,(H5,23,24,26,28,29)/t13-/m0/s1
InChIKeyYIOKMDOPQCVDAA-ZDUSSCGKSA-N
MW454.93 g/mol
LogP0.98
Rot. Bonds5

About 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118572648) has the molecular formula C20H23ClN10O and a molecular weight of 454.93 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
PubChem CID118572648
Molecular FormulaC20H23ClN10O
Molecular Weight454.93 g/mol
Exact Mass454.17
IUPAC Name2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=1S/C20H23ClN10O/c1-2-13(26-17-11(10-22)16(23)28-20(24)29-17)18-27-14-5-3-4-12(21)15(14)19(32)31(18)30-8-6-25-7-9-30/h3-5,13,25H,2,6-9H2,1H3,(H5,23,24,26,28,29)/t13-/m0/s1
InChIKeyYIOKMDOPQCVDAA-ZDUSSCGKSA-N
XLogP0.98
TPSA163.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 118572572
tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572345
2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 118573718
2,4-diamino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 86763073
tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572244
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235408
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572471
2,4-diamino-6-[1-[5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572303
2,4-diamino-6-[[1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90235213
2,4-diamino-6-[[1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90236010
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-[[(1S)-1-[5-bromo-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 118575874

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile (CID 118572648) is 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile is CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is YIOKMDOPQCVDAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClN10O/c1-2-13(26-17-11(10-22)16(23)28-20(24)29-17)18-27-14-5-3-4-12(21)15(14)19(32)31(18)30-8-6-25-7-9-30/h3-5,13,25H,2,6-9H2,1H3,(H5,23,24,26,28,29)/t13-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 454.93 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118572648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).