2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile

C19H13ClFN7 — CID 150082903

IUPAC2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile
SMILESN#CCC1=CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C=C1
InChIInChI=1S/C19H13ClFN7/c20-14-9-13(1-2-15(14)21)26-18-17-16(24-11-25-18)10-23-19(27-17)28-7-4-12(3-6-22)5-8-28/h1-2,4-5,7,9-11H,3,8H2,(H,24,25,26)
InChIKeyDRQFBBXEAKMTOQ-UHFFFAOYSA-N
MW393.81 g/mol
LogP4.13
Rot. Bonds4

About 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile

2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile (PubChem CID 150082903) has the molecular formula C19H13ClFN7 and a molecular weight of 393.81 g/mol. Its IUPAC name is 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile
PubChem CID150082903
Molecular FormulaC19H13ClFN7
Molecular Weight393.81 g/mol
Exact Mass393.09
IUPAC Name2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile
SMILESN#CCC1=CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C=C1
InChIInChI=1S/C19H13ClFN7/c20-14-9-13(1-2-15(14)21)26-18-17-16(24-11-25-18)10-23-19(27-17)28-7-4-12(3-6-22)5-8-28/h1-2,4-5,7,9-11H,3,8H2,(H,24,25,26)
InChIKeyDRQFBBXEAKMTOQ-UHFFFAOYSA-N
XLogP4.13
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 18946241
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
N-(3-chloro-4-fluorophenyl)-6-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 18946175
2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
CID 54164541
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
N-(3-chloro-4-fluorophenyl)-6-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
CID 19708999
methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 54110285
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967331
2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid
CID 54284560
4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one
CID 18967293

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile (CID 150082903) is 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile is N#CCC1=CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C=C1.
What is the InChIKey of 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile?
The InChIKey is DRQFBBXEAKMTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN7/c20-14-9-13(1-2-15(14)21)26-18-17-16(24-11-25-18)10-23-19(27-17)28-7-4-12(3-6-22)5-8-28/h1-2,4-5,7,9-11H,3,8H2,(H,24,25,26).
What are the key properties of 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile?
2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile has a molecular weight of 393.81 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile is sourced from PubChem (CID 150082903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).