5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile

C28H34N8 — CID 176963128

IUPAC5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile
SMILESN#CC1(c2cc3c(-c4cc(N5CCN(CC6CCCCC6)CC5)ncn4)n[nH]c3cn2)CC2(CC2)C1
InChIInChI=1S/C28H34N8/c29-18-28(16-27(17-28)6-7-27)24-12-21-23(14-30-24)33-34-26(21)22-13-25(32-19-31-22)36-10-8-35(9-11-36)15-20-4-2-1-3-5-20/h12-14,19-20H,1-11,15-17H2,(H,33,34)
InChIKeyJCPRFDVWTNMFHK-UHFFFAOYSA-N
MW482.64 g/mol
LogP4.45
Rot. Bonds5

About 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile

5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 176963128) has the molecular formula C28H34N8 and a molecular weight of 482.64 g/mol. Its IUPAC name is 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID176963128
Molecular FormulaC28H34N8
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile
SMILESN#CC1(c2cc3c(-c4cc(N5CCN(CC6CCCCC6)CC5)ncn4)n[nH]c3cn2)CC2(CC2)C1
InChIInChI=1S/C28H34N8/c29-18-28(16-27(17-28)6-7-27)24-12-21-23(14-30-24)33-34-26(21)22-13-25(32-19-31-22)36-10-8-35(9-11-36)15-20-4-2-1-3-5-20/h12-14,19-20H,1-11,15-17H2,(H,33,34)
InChIKeyJCPRFDVWTNMFHK-UHFFFAOYSA-N
XLogP4.45
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile (CID 176963128) is 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile is N#CC1(c2cc3c(-c4cc(N5CCN(CC6CCCCC6)CC5)ncn4)n[nH]c3cn2)CC2(CC2)C1.
What is the InChIKey of 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile?
The InChIKey is JCPRFDVWTNMFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8/c29-18-28(16-27(17-28)6-7-27)24-12-21-23(14-30-24)33-34-26(21)22-13-25(32-19-31-22)36-10-8-35(9-11-36)15-20-4-2-1-3-5-20/h12-14,19-20H,1-11,15-17H2,(H,33,34).
What are the key properties of 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile?
5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 482.64 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 176963128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).