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

C19H22ClN9O — CID 118573718

IUPAC2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1CCCN
InChIInChI=1S/C19H22ClN9O/c1-2-12(25-16-10(9-22)15(23)27-19(24)28-16)17-26-13-6-3-5-11(20)14(13)18(30)29(17)8-4-7-21/h3,5-6,12H,2,4,7-8,21H2,1H3,(H5,23,24,25,27,28)/t12-/m0/s1
InChIKeyNFUUFQCPVNUJBV-LBPRGKRZSA-N
MW427.90 g/mol
LogP1.79
Rot. Bonds7

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

2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118573718) has the molecular formula C19H22ClN9O and a molecular weight of 427.90 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
PubChem CID118573718
Molecular FormulaC19H22ClN9O
Molecular Weight427.90 g/mol
Exact Mass427.16
IUPAC Name2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1CCCN
InChIInChI=1S/C19H22ClN9O/c1-2-12(25-16-10(9-22)15(23)27-19(24)28-16)17-26-13-6-3-5-11(20)14(13)18(30)29(17)8-4-7-21/h3,5-6,12H,2,4,7-8,21H2,1H3,(H5,23,24,25,27,28)/t12-/m0/s1
InChIKeyNFUUFQCPVNUJBV-LBPRGKRZSA-N
XLogP1.79
TPSA174.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
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-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 86763073
2,4-diamino-6-[1-[5-chloro-4-oxo-3-[3-(pyrimidin-2-ylamino)propyl]quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573746
2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 118572572
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-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118573755
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-[[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-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90235213
2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one
CID 118573832

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile (CID 118573718) is 2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile is CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1CCCN.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NFUUFQCPVNUJBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22ClN9O/c1-2-12(25-16-10(9-22)15(23)27-19(24)28-16)17-26-13-6-3-5-11(20)14(13)18(30)29(17)8-4-7-21/h3,5-6,12H,2,4,7-8,21H2,1H3,(H5,23,24,25,27,28)/t12-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 427.90 g/mol, XLogP of 1.79, 7 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-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118573718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).