N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide

C29H32N6O3 — CID 90176196

IUPACN-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCCN4CCOCC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
InChIKeyAKGWVDBXMHMMSD-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.13
Rot. Bonds9

About N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 90176196) 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-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
PubChem CID90176196
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCCN4CCOCC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
InChIKeyAKGWVDBXMHMMSD-UHFFFAOYSA-N
XLogP4.13
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.13
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-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 90176196) is N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide is Cc1cc(-c2cnn3c(NCCN4CCOCC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The InChIKey is AKGWVDBXMHMMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36).
What are the key properties of N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 512.61 g/mol, XLogP of 4.13, 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-morpholin-4-ylethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 90176196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).