N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

C30H33FN6O3 — CID 118458796

IUPACN-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCCN4CCC(O)CC4)cc(Oc4cccc(F)c4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H33FN6O3/c1-19-15-20(5-8-25(19)30(39)34-22-6-7-22)26-18-33-37-27(32-11-14-36-12-9-23(38)10-13-36)17-28(35-29(26)37)40-24-4-2-3-21(31)16-24/h2-5,8,15-18,22-23,32,38H,6-7,9-14H2,1H3,(H,34,39)
InChIKeyGFNWOWCOBIFSMY-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.40
Rot. Bonds9

About N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (PubChem CID 118458796) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
PubChem CID118458796
Molecular FormulaC30H33FN6O3
Molecular Weight544.63 g/mol
Exact Mass544.26
IUPAC NameN-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCCN4CCC(O)CC4)cc(Oc4cccc(F)c4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H33FN6O3/c1-19-15-20(5-8-25(19)30(39)34-22-6-7-22)26-18-33-37-27(32-11-14-36-12-9-23(38)10-13-36)17-28(35-29(26)37)40-24-4-2-3-21(31)16-24/h2-5,8,15-18,22-23,32,38H,6-7,9-14H2,1H3,(H,34,39)
InChIKeyGFNWOWCOBIFSMY-UHFFFAOYSA-N
XLogP4.40
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 144626340
N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176217
N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 118452801
3-(3,4-dimethylphenyl)-5-(3-methoxyphenoxy)-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 137396507
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176188
3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ylethyl)-5-phenoxypyrazolo[1,5-a]pyrimidin-7-amine
CID 144626308
4-[5-amino-7-(2-methoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396527
2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide
CID 137395800
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176127
N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 118643542
4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176092

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (CID 118458796) is N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCCN4CCC(O)CC4)cc(Oc4cccc(F)c4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The InChIKey is GFNWOWCOBIFSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-19-15-20(5-8-25(19)30(39)34-22-6-7-22)26-18-33-37-27(32-11-14-36-12-9-23(38)10-13-36)17-28(35-29(26)37)40-24-4-2-3-21(31)16-24/h2-5,8,15-18,22-23,32,38H,6-7,9-14H2,1H3,(H,34,39).
What are the key properties of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide has a molecular weight of 544.63 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118458796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).