4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile

C23H18ClFN8O — CID 118103190

IUPAC4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)c(C#N)c(NC(c2nc3c(F)ccc(Cl)c3c(=O)n2-c2cccnc2)C2CC2)n1
InChIInChI=1S/C23H18ClFN8O/c1-11-29-20(27)14(9-26)21(30-11)31-18(12-4-5-12)22-32-19-16(25)7-6-15(24)17(19)23(34)33(22)13-3-2-8-28-10-13/h2-3,6-8,10,12,18H,4-5H2,1H3,(H3,27,29,30,31)
InChIKeyGWGBSSPMKLPSST-UHFFFAOYSA-N
MW476.90 g/mol
LogP3.69
Rot. Bonds5

About 4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile

4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile (PubChem CID 118103190) has the molecular formula C23H18ClFN8O and a molecular weight of 476.90 g/mol. Its IUPAC name is 4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile
PubChem CID118103190
Molecular FormulaC23H18ClFN8O
Molecular Weight476.90 g/mol
Exact Mass476.13
IUPAC Name4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)c(C#N)c(NC(c2nc3c(F)ccc(Cl)c3c(=O)n2-c2cccnc2)C2CC2)n1
InChIInChI=1S/C23H18ClFN8O/c1-11-29-20(27)14(9-26)21(30-11)31-18(12-4-5-12)22-32-19-16(25)7-6-15(24)17(19)23(34)33(22)13-3-2-8-28-10-13/h2-3,6-8,10,12,18H,4-5H2,1H3,(H3,27,29,30,31)
InChIKeyGWGBSSPMKLPSST-UHFFFAOYSA-N
XLogP3.69
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile (CID 118103190) is 4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile is Cc1nc(N)c(C#N)c(NC(c2nc3c(F)ccc(Cl)c3c(=O)n2-c2cccnc2)C2CC2)n1.
What is the InChIKey of 4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The InChIKey is GWGBSSPMKLPSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN8O/c1-11-29-20(27)14(9-26)21(30-11)31-18(12-4-5-12)22-32-19-16(25)7-6-15(24)17(19)23(34)33(22)13-3-2-8-28-10-13/h2-3,6-8,10,12,18H,4-5H2,1H3,(H3,27,29,30,31).
What are the key properties of 4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile?
4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile has a molecular weight of 476.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118103190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).