methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate

C15H19ClN4O3 — CID 168853533

IUPACmethyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(C)c3n2)CC1
InChIInChI=1S/C15H19ClN4O3/c1-20-13-10(8-17-20)11(16)18-12(19-13)9-4-6-15(23-3,7-5-9)14(21)22-2/h8-9H,4-7H2,1-3H3
InChIKeyITSDHDIQPMUGHC-UHFFFAOYSA-N
MW338.80 g/mol
LogP2.23
Rot. Bonds3

About methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate

methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate (PubChem CID 168853533) has the molecular formula C15H19ClN4O3 and a molecular weight of 338.80 g/mol. Its IUPAC name is methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
PubChem CID168853533
Molecular FormulaC15H19ClN4O3
Molecular Weight338.80 g/mol
Exact Mass338.11
IUPAC Namemethyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(C)c3n2)CC1
InChIInChI=1S/C15H19ClN4O3/c1-20-13-10(8-17-20)11(16)18-12(19-13)9-4-6-15(23-3,7-5-9)14(21)22-2/h8-9H,4-7H2,1-3H3
InChIKeyITSDHDIQPMUGHC-UHFFFAOYSA-N
XLogP2.23
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate (CID 168853533) is methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(C)c3n2)CC1.
What is the InChIKey of methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
The InChIKey is ITSDHDIQPMUGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O3/c1-20-13-10(8-17-20)11(16)18-12(19-13)9-4-6-15(23-3,7-5-9)14(21)22-2/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate has a molecular weight of 338.80 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 168853533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).