4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid

C21H23ClFN7O2 — CID 54210937

IUPAC4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C21H23ClFN7O2/c22-15-10-14(3-4-16(15)23)27-20-19-17(25-12-26-20)11-24-21(29-19)28-13-5-8-30(9-6-13)7-1-2-18(31)32/h3-4,10-13H,1-2,5-9H2,(H,31,32)(H,24,28,29)(H,25,26,27)
InChIKeyPVXBJVRAVKTRAT-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.70
Rot. Bonds8

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

4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid (PubChem CID 54210937) has the molecular formula C21H23ClFN7O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid
PubChem CID54210937
Molecular FormulaC21H23ClFN7O2
Molecular Weight459.91 g/mol
Exact Mass459.16
IUPAC Name4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C21H23ClFN7O2/c22-15-10-14(3-4-16(15)23)27-20-19-17(25-12-26-20)11-24-21(29-19)28-13-5-8-30(9-6-13)7-1-2-18(31)32/h3-4,10-13H,1-2,5-9H2,(H,31,32)(H,24,28,29)(H,25,26,27)
InChIKeyPVXBJVRAVKTRAT-UHFFFAOYSA-N
XLogP3.70
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
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
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
CID 54164541
4-N-(4-chlorophenyl)-6-N-cyclopropylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709325
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967331
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
CID 18967295
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
CID 19708999
N-(3-chloro-4-fluorophenyl)-6-fluoro-7-(4-morpholin-4-ylbutyl)pyrido[3,2-d]pyrimidin-4-amine
CID 10812706
4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one
CID 118753075
4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 57009604

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid (CID 54210937) is 4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid is O=C(O)CCCN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid?
The InChIKey is PVXBJVRAVKTRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN7O2/c22-15-10-14(3-4-16(15)23)27-20-19-17(25-12-26-20)11-24-21(29-19)28-13-5-8-30(9-6-13)7-1-2-18(31)32/h3-4,10-13H,1-2,5-9H2,(H,31,32)(H,24,28,29)(H,25,26,27).
What are the key properties of 4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid?
4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid has a molecular weight of 459.91 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 54210937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).