2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

C21H19N9O3S — CID 86763199

IUPAC2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C21H19N9O3S/c1-11(26-18-13(9-22)17(23)28-21(24)29-18)19-27-14-6-3-7-15(34(2,32)33)16(14)20(31)30(19)12-5-4-8-25-10-12/h3-8,10-11H,1-2H3,(H5,23,24,26,28,29)/t11-/m0/s1
InChIKeyUPLQJEDSRLSCDE-NSHDSACASA-N
MW477.51 g/mol
LogP1.18
Rot. Bonds5

About 2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763199) has the molecular formula C21H19N9O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86763199
Molecular FormulaC21H19N9O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C21H19N9O3S/c1-11(26-18-13(9-22)17(23)28-21(24)29-18)19-27-14-6-3-7-15(34(2,32)33)16(14)20(31)30(19)12-5-4-8-25-10-12/h3-8,10-11H,1-2H3,(H5,23,24,26,28,29)/t11-/m0/s1
InChIKeyUPLQJEDSRLSCDE-NSHDSACASA-N
XLogP1.18
TPSA195.56 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Launch Full Analysis

Related Compounds

Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 5
CID 57340654
2,4-diamino-6-[[(1S)-1-(5,8-difluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 86762830
3-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 118684133
5,8,11-Trimethyl-2-[3-(4-prop-2-enoylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005228
5,8,11-Trimethyl-2-[3-(4-propanoylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005246
5,8,11-Trimethyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005248
N-[1-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 132005323
2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide
CID 151576338
2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 86306075
2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 86763230
N-(4-(methylsulfonyl)benzyl)-4-amino-5-cyano-6-(pyrimidin-5-yl)picolinamide
CID 44419168
2,4-diamino-6-[(2S,5S)-2-(5-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168291216

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 86763199) is 2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1cccnc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is UPLQJEDSRLSCDE-NSHDSACASA-N. The full InChI is InChI=1S/C21H19N9O3S/c1-11(26-18-13(9-22)17(23)28-21(24)29-18)19-27-14-6-3-7-15(34(2,32)33)16(14)20(31)30(19)12-5-4-8-25-10-12/h3-8,10-11H,1-2H3,(H5,23,24,26,28,29)/t11-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 477.51 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-(5-methylsulfonyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).