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

C22H23ClFN7O4 — CID 54284560

IUPAC2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC1CCCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1
InChIInChI=1S/C22H23ClFN7O4/c23-15-6-14(3-4-16(15)24)28-21-20-17(26-12-27-21)7-25-22(29-20)31-5-1-2-13(9-31)8-30(10-18(32)33)11-19(34)35/h3-4,6-7,12-13H,1-2,5,8-11H2,(H,32,33)(H,34,35)(H,26,27,28)
InChIKeyRTEOCYLYJQOUKJ-UHFFFAOYSA-N
MW503.92 g/mol
LogP2.64
Rot. Bonds9

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

2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid (PubChem CID 54284560) has the molecular formula C22H23ClFN7O4 and a molecular weight of 503.92 g/mol. Its IUPAC name is 2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid
PubChem CID54284560
Molecular FormulaC22H23ClFN7O4
Molecular Weight503.92 g/mol
Exact Mass503.15
IUPAC Name2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC1CCCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1
InChIInChI=1S/C22H23ClFN7O4/c23-15-6-14(3-4-16(15)24)28-21-20-17(26-12-27-21)7-25-22(29-20)31-5-1-2-13(9-31)8-30(10-18(32)33)11-19(34)35/h3-4,6-7,12-13H,1-2,5,8-11H2,(H,32,33)(H,34,35)(H,26,27,28)
InChIKeyRTEOCYLYJQOUKJ-UHFFFAOYSA-N
XLogP2.64
TPSA144.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.92
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
CID 54164541
N-(3-chloro-4-fluorophenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 18946241
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
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
2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-2H-pyridin-4-yl]acetonitrile
CID 150082903
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
4-N-(3-chloro-4-fluorophenyl)-6-N-cyclohexyl-6-N-morpholin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 56982923
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967331

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid (CID 54284560) is 2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)CC1CCCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1.
What is the InChIKey of 2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid?
The InChIKey is RTEOCYLYJQOUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN7O4/c23-15-6-14(3-4-16(15)24)28-21-20-17(26-12-27-21)7-25-22(29-20)31-5-1-2-13(9-31)8-30(10-18(32)33)11-19(34)35/h3-4,6-7,12-13H,1-2,5,8-11H2,(H,32,33)(H,34,35)(H,26,27,28).
What are the key properties of 2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid?
2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid has a molecular weight of 503.92 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid is sourced from PubChem (CID 54284560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).