N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

C29H32N6O3 — CID 90176191

IUPACN-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCC(O)CC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H32N6O3/c1-18-13-20(6-11-24(18)29(37)33-21-7-8-21)25-17-32-35-26(31-15-19-4-9-22(36)10-5-19)14-27(34-28(25)35)38-23-3-2-12-30-16-23/h2-3,6,11-14,16-17,19,21-22,31,36H,4-5,7-10,15H2,1H3,(H,33,37)
InChIKeySBJNHLMBJGPMMW-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.75
Rot. Bonds8

About N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (PubChem CID 90176191) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
PubChem CID90176191
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCC(O)CC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H32N6O3/c1-18-13-20(6-11-24(18)29(37)33-21-7-8-21)25-17-32-35-26(31-15-19-4-9-22(36)10-5-19)14-27(34-28(25)35)38-23-3-2-12-30-16-23/h2-3,6,11-14,16-17,19,21-22,31,36H,4-5,7-10,15H2,1H3,(H,33,37)
InChIKeySBJNHLMBJGPMMW-UHFFFAOYSA-N
XLogP4.75
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (CID 90176191) is N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CCC(O)CC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The InChIKey is SBJNHLMBJGPMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-18-13-20(6-11-24(18)29(37)33-21-7-8-21)25-17-32-35-26(31-15-19-4-9-22(36)10-5-19)14-27(34-28(25)35)38-23-3-2-12-30-16-23/h2-3,6,11-14,16-17,19,21-22,31,36H,4-5,7-10,15H2,1H3,(H,33,37).
What are the key properties of N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide has a molecular weight of 512.61 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 90176191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).