N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine

C29H38N8O — CID 138715328

IUPACN-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCNc1cc2c(cn1)c(-c1ccc(CN3CCN(C)CC3)cc1)nn2C1CCC(Oc2cnn(C)c2)CC1
InChIInChI=1S/C29H38N8O/c1-30-28-16-27-26(18-31-28)29(22-6-4-21(5-7-22)19-36-14-12-34(2)13-15-36)33-37(27)23-8-10-24(11-9-23)38-25-17-32-35(3)20-25/h4-7,16-18,20,23-24H,8-15,19H2,1-3H3,(H,30,31)
InChIKeyMSDOURKEAANHDY-UHFFFAOYSA-N
MW514.68 g/mol
LogP4.18
Rot. Bonds7

About N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine

N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715328) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715328
Molecular FormulaC29H38N8O
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC NameN-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCNc1cc2c(cn1)c(-c1ccc(CN3CCN(C)CC3)cc1)nn2C1CCC(Oc2cnn(C)c2)CC1
InChIInChI=1S/C29H38N8O/c1-30-28-16-27-26(18-31-28)29(22-6-4-21(5-7-22)19-36-14-12-34(2)13-15-36)33-37(27)23-8-10-24(11-9-23)38-25-17-32-35(3)20-25/h4-7,16-18,20,23-24H,8-15,19H2,1-3H3,(H,30,31)
InChIKeyMSDOURKEAANHDY-UHFFFAOYSA-N
XLogP4.18
TPSA76.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715328) is N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is CNc1cc2c(cn1)c(-c1ccc(CN3CCN(C)CC3)cc1)nn2C1CCC(Oc2cnn(C)c2)CC1.
What is the InChIKey of N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is MSDOURKEAANHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O/c1-30-28-16-27-26(18-31-28)29(22-6-4-21(5-7-22)19-36-14-12-34(2)13-15-36)33-37(27)23-8-10-24(11-9-23)38-25-17-32-35(3)20-25/h4-7,16-18,20,23-24H,8-15,19H2,1-3H3,(H,30,31).
What are the key properties of N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 514.68 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).