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

C20H22ClN9O — CID 118572471

IUPAC2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1C1CCNCC1
InChIInChI=1S/C20H22ClN9O/c1-10(26-17-12(9-22)16(23)28-20(24)29-17)18-27-14-4-2-3-13(21)15(14)19(31)30(18)11-5-7-25-8-6-11/h2-4,10-11,25H,5-8H2,1H3,(H5,23,24,26,28,29)/t10-/m0/s1
InChIKeyINAVLWAJIRKYNC-JTQLQIEISA-N
MW439.91 g/mol
LogP1.97
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118572471) has the molecular formula C20H22ClN9O and a molecular weight of 439.91 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118572471
Molecular FormulaC20H22ClN9O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1C1CCNCC1
InChIInChI=1S/C20H22ClN9O/c1-10(26-17-12(9-22)16(23)28-20(24)29-17)18-27-14-4-2-3-13(21)15(14)19(31)30(18)11-5-7-25-8-6-11/h2-4,10-11,25H,5-8H2,1H3,(H5,23,24,26,28,29)/t10-/m0/s1
InChIKeyINAVLWAJIRKYNC-JTQLQIEISA-N
XLogP1.97
TPSA160.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 118572471) is 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1C1CCNCC1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is INAVLWAJIRKYNC-JTQLQIEISA-N. The full InChI is InChI=1S/C20H22ClN9O/c1-10(26-17-12(9-22)16(23)28-20(24)29-17)18-27-14-4-2-3-13(21)15(14)19(31)30(18)11-5-7-25-8-6-11/h2-4,10-11,25H,5-8H2,1H3,(H5,23,24,26,28,29)/t10-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 439.91 g/mol, XLogP of 1.97, 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-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118572471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).