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

C18H23ClN4O3 — CID 163720675

IUPACmethyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(CC4CC4)c3n2)CC1
InChIInChI=1S/C18H23ClN4O3/c1-25-17(24)18(26-2)7-5-12(6-8-18)15-21-14(19)13-9-20-23(16(13)22-15)10-11-3-4-11/h9,11-12H,3-8,10H2,1-2H3
InChIKeyKRHNBQTVRAMGEI-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.11
Rot. Bonds5

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

methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 163720675) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
PubChem CID163720675
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Namemethyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(CC4CC4)c3n2)CC1
InChIInChI=1S/C18H23ClN4O3/c1-25-17(24)18(26-2)7-5-12(6-8-18)15-21-14(19)13-9-20-23(16(13)22-15)10-11-3-4-11/h9,11-12H,3-8,10H2,1-2H3
InChIKeyKRHNBQTVRAMGEI-UHFFFAOYSA-N
XLogP3.11
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (CID 163720675) is methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(CC4CC4)c3n2)CC1.
What is the InChIKey of methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The InChIKey is KRHNBQTVRAMGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-25-17(24)18(26-2)7-5-12(6-8-18)15-21-14(19)13-9-20-23(16(13)22-15)10-11-3-4-11/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 3.11, 5 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-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 163720675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).