N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide

C29H32N6O3 — CID 118452801

IUPACN-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCCC4CCOCC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H32N6O3/c1-19-15-21(4-7-24(19)29(36)33-22-5-6-22)25-18-32-35-26(31-12-8-20-9-13-37-14-10-20)16-27(34-28(25)35)38-23-3-2-11-30-17-23/h2-4,7,11,15-18,20,22,31H,5-6,8-10,12-14H2,1H3,(H,33,36)
InChIKeyUOCKCOLLUGNPAE-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.01
Rot. Bonds9

About N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 118452801) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
PubChem CID118452801
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCCC4CCOCC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H32N6O3/c1-19-15-21(4-7-24(19)29(36)33-22-5-6-22)25-18-32-35-26(31-12-8-20-9-13-37-14-10-20)16-27(34-28(25)35)38-23-3-2-11-30-17-23/h2-4,7,11,15-18,20,22,31H,5-6,8-10,12-14H2,1H3,(H,33,36)
InChIKeyUOCKCOLLUGNPAE-UHFFFAOYSA-N
XLogP5.01
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 118452801) is N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide is Cc1cc(-c2cnn3c(NCCC4CCOCC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The InChIKey is UOCKCOLLUGNPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-15-21(4-7-24(19)29(36)33-22-5-6-22)25-18-32-35-26(31-12-8-20-9-13-37-14-10-20)16-27(34-28(25)35)38-23-3-2-11-30-17-23/h2-4,7,11,15-18,20,22,31H,5-6,8-10,12-14H2,1H3,(H,33,36).
What are the key properties of N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 512.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 118452801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).