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

C30H40N8O — CID 138715329

IUPACN-ethyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1ccc(CN3CCN(C)CC3)cc1)nn2C1CCC(Oc2cnn(C)c2)CC1
InChIInChI=1S/C30H40N8O/c1-4-31-29-17-28-27(19-32-29)30(23-7-5-22(6-8-23)20-37-15-13-35(2)14-16-37)34-38(28)24-9-11-25(12-10-24)39-26-18-33-36(3)21-26/h5-8,17-19,21,24-25H,4,9-16,20H2,1-3H3,(H,31,32)
InChIKeyXVTQJZGYNJNTRD-UHFFFAOYSA-N
MW528.71 g/mol
LogP4.57
Rot. Bonds8

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

N-ethyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715329) has the molecular formula C30H40N8O and a molecular weight of 528.71 g/mol. Its IUPAC name is N-ethyl-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-ethyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715329
Molecular FormulaC30H40N8O
Molecular Weight528.71 g/mol
Exact Mass528.33
IUPAC NameN-ethyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1ccc(CN3CCN(C)CC3)cc1)nn2C1CCC(Oc2cnn(C)c2)CC1
InChIInChI=1S/C30H40N8O/c1-4-31-29-17-28-27(19-32-29)30(23-7-5-22(6-8-23)20-37-15-13-35(2)14-16-37)34-38(28)24-9-11-25(12-10-24)39-26-18-33-36(3)21-26/h5-8,17-19,21,24-25H,4,9-16,20H2,1-3H3,(H,31,32)
InChIKeyXVTQJZGYNJNTRD-UHFFFAOYSA-N
XLogP4.57
TPSA76.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.71
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-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-ethyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715329) is N-ethyl-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-ethyl-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-ethyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(-c1ccc(CN3CCN(C)CC3)cc1)nn2C1CCC(Oc2cnn(C)c2)CC1.
What is the InChIKey of N-ethyl-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 XVTQJZGYNJNTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O/c1-4-31-29-17-28-27(19-32-29)30(23-7-5-22(6-8-23)20-37-15-13-35(2)14-16-37)34-38(28)24-9-11-25(12-10-24)39-26-18-33-36(3)21-26/h5-8,17-19,21,24-25H,4,9-16,20H2,1-3H3,(H,31,32).
What are the key properties of N-ethyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-(1-methylpyrazol-4-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-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 528.71 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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 138715329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).