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

C29H31N5O3 — CID 90176154

IUPACN-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H31N5O3/c1-19-15-21(7-10-24(19)29(35)32-22-8-9-22)25-18-31-34-26(30-17-20-11-13-36-14-12-20)16-27(33-28(25)34)37-23-5-3-2-4-6-23/h2-7,10,15-16,18,20,22,30H,8-9,11-14,17H2,1H3,(H,32,35)
InChIKeyIQLHWBCBQVMSIT-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.23
Rot. Bonds8

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

N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 90176154) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
PubChem CID90176154
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC NameN-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H31N5O3/c1-19-15-21(7-10-24(19)29(35)32-22-8-9-22)25-18-31-34-26(30-17-20-11-13-36-14-12-20)16-27(33-28(25)34)37-23-5-3-2-4-6-23/h2-7,10,15-16,18,20,22,30H,8-9,11-14,17H2,1H3,(H,32,35)
InChIKeyIQLHWBCBQVMSIT-UHFFFAOYSA-N
XLogP5.23
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 90176154) is N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The InChIKey is IQLHWBCBQVMSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-19-15-21(7-10-24(19)29(35)32-22-8-9-22)25-18-31-34-26(30-17-20-11-13-36-14-12-20)16-27(33-28(25)34)37-23-5-3-2-4-6-23/h2-7,10,15-16,18,20,22,30H,8-9,11-14,17H2,1H3,(H,32,35).
What are the key properties of N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 497.60 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 90176154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).