4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one

C22H24ClFN8O — CID 18967293

IUPAC4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one
SMILESCN1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)CC2)CC1=O
InChIInChI=1S/C22H24ClFN8O/c1-30-8-9-32(12-19(30)33)15-4-6-31(7-5-15)22-25-11-18-20(29-22)21(27-13-26-18)28-14-2-3-17(24)16(23)10-14/h2-3,10-11,13,15H,4-9,12H2,1H3,(H,26,27,28)
InChIKeyDMFJRTUCAVZRKI-UHFFFAOYSA-N
MW470.94 g/mol
LogP2.70
Rot. Bonds4

About 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one

4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 18967293) has the molecular formula C22H24ClFN8O and a molecular weight of 470.94 g/mol. Its IUPAC name is 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one
PubChem CID18967293
Molecular FormulaC22H24ClFN8O
Molecular Weight470.94 g/mol
Exact Mass470.17
IUPAC Name4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one
SMILESCN1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)CC2)CC1=O
InChIInChI=1S/C22H24ClFN8O/c1-30-8-9-32(12-19(30)33)15-4-6-31(7-5-15)22-25-11-18-20(29-22)21(27-13-26-18)28-14-2-3-17(24)16(23)10-14/h2-3,10-11,13,15H,4-9,12H2,1H3,(H,26,27,28)
InChIKeyDMFJRTUCAVZRKI-UHFFFAOYSA-N
XLogP2.70
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine
CID 142637899
2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
CID 54164541
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
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
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
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-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
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-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile
CID 150082903

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one (CID 18967293) is 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one is CN1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)CC2)CC1=O.
What is the InChIKey of 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is DMFJRTUCAVZRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN8O/c1-30-8-9-32(12-19(30)33)15-4-6-31(7-5-15)22-25-11-18-20(29-22)21(27-13-26-18)28-14-2-3-17(24)16(23)10-14/h2-3,10-11,13,15H,4-9,12H2,1H3,(H,26,27,28).
What are the key properties of 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one?
4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 470.94 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 18967293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).