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

C18H15ClN10O — CID 118576268

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C18H15ClN10O/c1-8(24-15-9(7-20)14(21)26-18(22)27-15)16-25-11-4-2-3-10(19)13(11)17(30)29(16)12-5-6-23-28-12/h2-6,8H,1H3,(H,23,28)(H5,21,22,24,26,27)/t8-/m0/s1
InChIKeyCEMJBAMHSPLINN-QMMMGPOBSA-N
MW422.84 g/mol
LogP1.76
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118576268) has the molecular formula C18H15ClN10O and a molecular weight of 422.84 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118576268
Molecular FormulaC18H15ClN10O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C18H15ClN10O/c1-8(24-15-9(7-20)14(21)26-18(22)27-15)16-25-11-4-2-3-10(19)13(11)17(30)29(16)12-5-6-23-28-12/h2-6,8H,1H3,(H,23,28)(H5,21,22,24,26,27)/t8-/m0/s1
InChIKeyCEMJBAMHSPLINN-QMMMGPOBSA-N
XLogP1.76
TPSA177.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118576268) is 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-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-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is CEMJBAMHSPLINN-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H15ClN10O/c1-8(24-15-9(7-20)14(21)26-18(22)27-15)16-25-11-4-2-3-10(19)13(11)17(30)29(16)12-5-6-23-28-12/h2-6,8H,1H3,(H,23,28)(H5,21,22,24,26,27)/t8-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 422.84 g/mol, XLogP of 1.76, 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-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118576268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).