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

C21H19N9O — CID 86306075

IUPAC2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cccc2nc([C@H](C)Nc3nc(N)nc(N)c3C#N)n(-c3cccnc3)c(=O)c12
InChIInChI=1S/C21H19N9O/c1-11-5-3-7-15-16(11)20(31)30(13-6-4-8-25-10-13)19(27-15)12(2)26-18-14(9-22)17(23)28-21(24)29-18/h3-8,10,12H,1-2H3,(H5,23,24,26,28,29)/t12-/m0/s1
InChIKeySNRSHTHNVIZTLC-LBPRGKRZSA-N
MW413.45 g/mol
LogP2.09
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86306075) has the molecular formula C21H19N9O and a molecular weight of 413.45 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86306075
Molecular FormulaC21H19N9O
Molecular Weight413.45 g/mol
Exact Mass413.17
IUPAC Name2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cccc2nc([C@H](C)Nc3nc(N)nc(N)c3C#N)n(-c3cccnc3)c(=O)c12
InChIInChI=1S/C21H19N9O/c1-11-5-3-7-15-16(11)20(31)30(13-6-4-8-25-10-13)19(27-15)12(2)26-18-14(9-22)17(23)28-21(24)29-18/h3-8,10,12H,1-2H3,(H5,23,24,26,28,29)/t12-/m0/s1
InChIKeySNRSHTHNVIZTLC-LBPRGKRZSA-N
XLogP2.09
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.09
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-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 86306075) is 2,4-diamino-6-[[(1S)-1-(5-methyl-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-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is Cc1cccc2nc([C@H](C)Nc3nc(N)nc(N)c3C#N)n(-c3cccnc3)c(=O)c12.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is SNRSHTHNVIZTLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19N9O/c1-11-5-3-7-15-16(11)20(31)30(13-6-4-8-25-10-13)19(27-15)12(2)26-18-14(9-22)17(23)28-21(24)29-18/h3-8,10,12H,1-2H3,(H5,23,24,26,28,29)/t12-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 413.45 g/mol, XLogP of 2.09, 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-(5-methyl-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86306075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).