methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate

C28H31ClN6O4 — CID 166664106

IUPACmethyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c1
InChIInChI=1S/C28H31ClN6O4/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-13-20(27(37)39-2)7-8-22(21)29/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3
InChIKeyJFFSKRCUOMGBJA-UHFFFAOYSA-N
MW551.05 g/mol
LogP2.72
Rot. Bonds7

About methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate

methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate (PubChem CID 166664106) has the molecular formula C28H31ClN6O4 and a molecular weight of 551.05 g/mol. Its IUPAC name is methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate
PubChem CID166664106
Molecular FormulaC28H31ClN6O4
Molecular Weight551.05 g/mol
Exact Mass550.21
IUPAC Namemethyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c1
InChIInChI=1S/C28H31ClN6O4/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-13-20(27(37)39-2)7-8-22(21)29/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3
InChIKeyJFFSKRCUOMGBJA-UHFFFAOYSA-N
XLogP2.72
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.05
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate with MolForge

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Related Compounds

Methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate
CID 155804189
Methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chlorobenzoate;bis(2,2,2-trifluoroacetic acid)
CID 162659345
3-[4-(Aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 168280802
Methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate
CID 162651617
Methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate
CID 162652000
5-[4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chlorophenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 168294329
3-[4-(Aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(oxolan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 168295314
Methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chlorobenzoate;2,2,2-trifluoroacetic acid
CID 178313374
Methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chloro-5-fluorobenzoate
CID 166652920
3-[4-(Aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 166664109
3-[4-(Aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 166664539
3-[4-(Aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid)
CID 175845629

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate (CID 166664106) is methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c1.
What is the InChIKey of methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate?
The InChIKey is JFFSKRCUOMGBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O4/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-13-20(27(37)39-2)7-8-22(21)29/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3.
What are the key properties of methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate?
methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate has a molecular weight of 551.05 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate is sourced from PubChem (CID 166664106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).