2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

C20H16ClN9O — CID 86763266

IUPAC2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cccc2c(=O)n1-c1cccnc1
InChIInChI=1S/C20H16ClN9O/c1-10(26-17-13(8-22)16(23)28-20(24)29-17)18-27-15-12(5-2-6-14(15)21)19(31)30(18)11-4-3-7-25-9-11/h2-7,9-10H,1H3,(H5,23,24,26,28,29)/t10-/m0/s1
InChIKeyFCKCJTUBGNGWLU-JTQLQIEISA-N
MW433.86 g/mol
LogP2.43
Rot. Bonds4

About 2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763266) has the molecular formula C20H16ClN9O and a molecular weight of 433.86 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86763266
Molecular FormulaC20H16ClN9O
Molecular Weight433.86 g/mol
Exact Mass433.12
IUPAC Name2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cccc2c(=O)n1-c1cccnc1
InChIInChI=1S/C20H16ClN9O/c1-10(26-17-13(8-22)16(23)28-20(24)29-17)18-27-15-12(5-2-6-14(15)21)19(31)30(18)11-4-3-7-25-9-11/h2-7,9-10H,1H3,(H5,23,24,26,28,29)/t10-/m0/s1
InChIKeyFCKCJTUBGNGWLU-JTQLQIEISA-N
XLogP2.43
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 52.43
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-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 86763266) is 2,4-diamino-6-[[(1S)-1-(8-chloro-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-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cccc2c(=O)n1-c1cccnc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is FCKCJTUBGNGWLU-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16ClN9O/c1-10(26-17-13(8-22)16(23)28-20(24)29-17)18-27-15-12(5-2-6-14(15)21)19(31)30(18)11-4-3-7-25-9-11/h2-7,9-10H,1H3,(H5,23,24,26,28,29)/t10-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 433.86 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).