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

C16H21ClN4O3 — CID 168853515

IUPACmethyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
SMILESCCn1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21
InChIInChI=1S/C16H21ClN4O3/c1-4-21-14-11(9-18-21)12(17)19-13(20-14)10-5-7-16(24-3,8-6-10)15(22)23-2/h9-10H,4-8H2,1-3H3
InChIKeyBBJFCQHGAMQSSK-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.72
Rot. Bonds4

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

methyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate (PubChem CID 168853515) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is methyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
PubChem CID168853515
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Namemethyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
SMILESCCn1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21
InChIInChI=1S/C16H21ClN4O3/c1-4-21-14-11(9-18-21)12(17)19-13(20-14)10-5-7-16(24-3,8-6-10)15(22)23-2/h9-10H,4-8H2,1-3H3
InChIKeyBBJFCQHGAMQSSK-UHFFFAOYSA-N
XLogP2.72
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.72
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-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate (CID 168853515) is methyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate is CCn1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21.
What is the InChIKey of methyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
The InChIKey is BBJFCQHGAMQSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-4-21-14-11(9-18-21)12(17)19-13(20-14)10-5-7-16(24-3,8-6-10)15(22)23-2/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
methyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 2.72, 4 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-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 168853515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).