2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid

C20H21ClFN7O2 — CID 54164541

IUPAC2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H21ClFN7O2/c21-14-7-13(1-2-15(14)22)27-19-18-16(25-11-26-19)9-24-20(28-18)29-5-3-12(4-6-29)8-23-10-17(30)31/h1-2,7,9,11-12,23H,3-6,8,10H2,(H,30,31)(H,25,26,27)
InChIKeyOQSMRDQEBOOKQX-UHFFFAOYSA-N
MW445.89 g/mol
LogP2.85
Rot. Bonds7

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

2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid (PubChem CID 54164541) has the molecular formula C20H21ClFN7O2 and a molecular weight of 445.89 g/mol. Its IUPAC name is 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
PubChem CID54164541
Molecular FormulaC20H21ClFN7O2
Molecular Weight445.89 g/mol
Exact Mass445.14
IUPAC Name2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H21ClFN7O2/c21-14-7-13(1-2-15(14)22)27-19-18-16(25-11-26-19)9-24-20(28-18)29-5-3-12(4-6-29)8-23-10-17(30)31/h1-2,7,9,11-12,23H,3-6,8,10H2,(H,30,31)(H,25,26,27)
InChIKeyOQSMRDQEBOOKQX-UHFFFAOYSA-N
XLogP2.85
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid with MolForge

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Related Compounds

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
2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid
CID 54284560
N-(3-chloro-4-fluorophenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 18946241
4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one
CID 18967293
4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid
CID 54210937
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
ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate
CID 54515584
N-(3-chloro-4-fluorophenyl)-6-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate
CID 159057652
2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile
CID 150082903
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid (CID 54164541) is 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid is O=C(O)CNCC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid?
The InChIKey is OQSMRDQEBOOKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN7O2/c21-14-7-13(1-2-15(14)22)27-19-18-16(25-11-26-19)9-24-20(28-18)29-5-3-12(4-6-29)8-23-10-17(30)31/h1-2,7,9,11-12,23H,3-6,8,10H2,(H,30,31)(H,25,26,27).
What are the key properties of 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid?
2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid has a molecular weight of 445.89 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]piperidin-4-yl]methylamino]acetic acid is sourced from PubChem (CID 54164541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).