[3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid

C20H21ClN6O5 — CID 87509699

IUPAC[3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid
SMILESC=CCCc1nn(Cc2ncc(C)c(OC)c2C)c2nc(N(C(=O)O)C(=O)O)nc(Cl)c12
InChIInChI=1S/C20H21ClN6O5/c1-5-6-7-12-14-16(21)23-18(27(19(28)29)20(30)31)24-17(14)26(25-12)9-13-11(3)15(32-4)10(2)8-22-13/h5,8H,1,6-7,9H2,2-4H3,(H,28,29)(H,30,31)
InChIKeyGZEUWWNONXAADV-UHFFFAOYSA-N
MW460.88 g/mol
LogP3.83
Rot. Bonds7

About [3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid

[3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid (PubChem CID 87509699) has the molecular formula C20H21ClN6O5 and a molecular weight of 460.88 g/mol. Its IUPAC name is [3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid.

Molecular Properties

Compound Name[3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid
PubChem CID87509699
Molecular FormulaC20H21ClN6O5
Molecular Weight460.88 g/mol
Exact Mass460.13
IUPAC Name[3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid
SMILESC=CCCc1nn(Cc2ncc(C)c(OC)c2C)c2nc(N(C(=O)O)C(=O)O)nc(Cl)c12
InChIInChI=1S/C20H21ClN6O5/c1-5-6-7-12-14-16(21)23-18(27(19(28)29)20(30)31)24-17(14)26(25-12)9-13-11(3)15(32-4)10(2)8-22-13/h5,8H,1,6-7,9H2,2-4H3,(H,28,29)(H,30,31)
InChIKeyGZEUWWNONXAADV-UHFFFAOYSA-N
XLogP3.83
TPSA143.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123376485
4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylpyrazolo[5,4-d]pyrimidin-6-amine
CID 143021211
carboxy-[11-hydroxy-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-6-yl]carbamic acid
CID 67279949
[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647583
(4-fluorophenyl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid
CID 138557800
[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate
CID 90727829
[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate
CID 88579445
4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbutan-2-ol
CID 89173388
tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59311621
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 24811284
1-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-3-ethylpyrazolo[5,4-d]pyrimidin-6-amine;ethane
CID 143429675
[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate
CID 59311383

Frequently Asked Questions

What is the IUPAC name of [3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid?
The IUPAC name of [3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid (CID 87509699) is [3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid.
What is the SMILES notation for [3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid?
The canonical SMILES for [3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid is C=CCCc1nn(Cc2ncc(C)c(OC)c2C)c2nc(N(C(=O)O)C(=O)O)nc(Cl)c12.
What is the InChIKey of [3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid?
The InChIKey is GZEUWWNONXAADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O5/c1-5-6-7-12-14-16(21)23-18(27(19(28)29)20(30)31)24-17(14)26(25-12)9-13-11(3)15(32-4)10(2)8-22-13/h5,8H,1,6-7,9H2,2-4H3,(H,28,29)(H,30,31).
What are the key properties of [3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid?
[3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid has a molecular weight of 460.88 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-but-3-enyl-4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-carboxycarbamic acid is sourced from PubChem (CID 87509699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).