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

C29H33N5O3 — CID 137395800

IUPAC2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-c2cnn3c(NCC4CCOCC4)cc(Oc4ccccc4)nc23)cc1C
InChIInChI=1S/C29H33N5O3/c1-3-13-30-29(35)24-10-9-22(16-20(24)2)25-19-32-34-26(31-18-21-11-14-36-15-12-21)17-27(33-28(25)34)37-23-7-5-4-6-8-23/h4-10,16-17,19,21,31H,3,11-15,18H2,1-2H3,(H,30,35)
InChIKeyVBLOSVNQUFMSDE-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.48
Rot. Bonds9

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

2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide (PubChem CID 137395800) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide.

Molecular Properties

Compound Name2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide
PubChem CID137395800
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-c2cnn3c(NCC4CCOCC4)cc(Oc4ccccc4)nc23)cc1C
InChIInChI=1S/C29H33N5O3/c1-3-13-30-29(35)24-10-9-22(16-20(24)2)25-19-32-34-26(31-18-21-11-14-36-15-12-21)17-27(33-28(25)34)37-23-7-5-4-6-8-23/h4-10,16-17,19,21,31H,3,11-15,18H2,1-2H3,(H,30,35)
InChIKeyVBLOSVNQUFMSDE-UHFFFAOYSA-N
XLogP5.48
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118452798
N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 118452801
4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199
N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-(oxetan-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 90176149
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176127
N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176150
3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ylethyl)-5-phenoxypyrazolo[1,5-a]pyrimidin-7-amine
CID 144626308
N-cyclopropyl-4-[5-[[(2S)-1-hydroxybutan-2-yl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118458675
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176188
4-[5-[[(1S)-1-cyclopentyl-2-hydroxyethyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176173
N-cyclopropyl-4-[5-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 123760882
3-(3-chloro-4-methylphenyl)-N-(2-morpholin-4-ylethyl)-5-phenoxypyrazolo[1,5-a]pyrimidin-7-amine
CID 137396251

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide?
The IUPAC name of 2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide (CID 137395800) is 2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide.
What is the SMILES notation for 2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide?
The canonical SMILES for 2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(-c2cnn3c(NCC4CCOCC4)cc(Oc4ccccc4)nc23)cc1C.
What is the InChIKey of 2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide?
The InChIKey is VBLOSVNQUFMSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-3-13-30-29(35)24-10-9-22(16-20(24)2)25-19-32-34-26(31-18-21-11-14-36-15-12-21)17-27(33-28(25)34)37-23-7-5-4-6-8-23/h4-10,16-17,19,21,31H,3,11-15,18H2,1-2H3,(H,30,35).
What are the key properties of 2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide?
2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide has a molecular weight of 499.62 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide is sourced from PubChem (CID 137395800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).