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

C22H18ClN9O — CID 86763196

IUPAC2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1
InChIInChI=1S/C22H18ClN9O/c23-14-4-1-5-15-16(14)21(33)32(12-3-2-8-27-10-12)20(28-15)17(11-6-7-11)29-19-13(9-24)18(25)30-22(26)31-19/h1-5,8,10-11,17H,6-7H2,(H5,25,26,29,30,31)/t17-/m0/s1
InChIKeyJXYGGPNEHOTCPC-KRWDZBQOSA-N
MW459.90 g/mol
LogP2.82
Rot. Bonds5

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

2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763196) has the molecular formula C22H18ClN9O and a molecular weight of 459.90 g/mol. Its IUPAC name is 2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86763196
Molecular FormulaC22H18ClN9O
Molecular Weight459.90 g/mol
Exact Mass459.13
IUPAC Name2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1
InChIInChI=1S/C22H18ClN9O/c23-14-4-1-5-15-16(14)21(33)32(12-3-2-8-27-10-12)20(28-15)17(11-6-7-11)29-19-13(9-24)18(25)30-22(26)31-19/h1-5,8,10-11,17H,6-7H2,(H5,25,26,29,30,31)/t17-/m0/s1
InChIKeyJXYGGPNEHOTCPC-KRWDZBQOSA-N
XLogP2.82
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (CID 86763196) is 2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1.
What is the InChIKey of 2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is JXYGGPNEHOTCPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18ClN9O/c23-14-4-1-5-15-16(14)21(33)32(12-3-2-8-27-10-12)20(28-15)17(11-6-7-11)29-19-13(9-24)18(25)30-22(26)31-19/h1-5,8,10-11,17H,6-7H2,(H5,25,26,29,30,31)/t17-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 459.90 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(S)-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).