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

C20H15ClFN9O — CID 86763268

IUPAC2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C20H15ClFN9O/c1-9(27-17-11(7-23)16(24)29-20(25)30-17)18-28-15-13(22)5-4-12(21)14(15)19(32)31(18)10-3-2-6-26-8-10/h2-6,8-9H,1H3,(H5,24,25,27,29,30)/t9-/m0/s1
InChIKeyLLLCZYJIHWNIHU-VIFPVBQESA-N
MW451.85 g/mol
LogP2.57
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763268) has the molecular formula C20H15ClFN9O and a molecular weight of 451.85 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86763268
Molecular FormulaC20H15ClFN9O
Molecular Weight451.85 g/mol
Exact Mass451.11
IUPAC Name2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C20H15ClFN9O/c1-9(27-17-11(7-23)16(24)29-20(25)30-17)18-28-15-13(22)5-4-12(21)14(15)19(32)31(18)10-3-2-6-26-8-10/h2-6,8-9H,1H3,(H5,24,25,27,29,30)/t9-/m0/s1
InChIKeyLLLCZYJIHWNIHU-VIFPVBQESA-N
XLogP2.57
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 52.57
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-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 86763268) is 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-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-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is LLLCZYJIHWNIHU-VIFPVBQESA-N. The full InChI is InChI=1S/C20H15ClFN9O/c1-9(27-17-11(7-23)16(24)29-20(25)30-17)18-28-15-13(22)5-4-12(21)14(15)19(32)31(18)10-3-2-6-26-8-10/h2-6,8-9H,1H3,(H5,24,25,27,29,30)/t9-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 451.85 g/mol, XLogP of 2.57, 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-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).