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

C29H31FN6O3 — CID 118452766

IUPACN-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCCN4CCOCC4)cc(Oc4cccc(F)c4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H31FN6O3/c1-19-15-20(5-8-24(19)29(37)33-22-6-7-22)25-18-32-36-26(31-9-10-35-11-13-38-14-12-35)17-27(34-28(25)36)39-23-4-2-3-21(30)16-23/h2-5,8,15-18,22,31H,6-7,9-14H2,1H3,(H,33,37)
InChIKeyJNOGLIZMJJRCIW-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.27
Rot. Bonds9

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

N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (PubChem CID 118452766) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
PubChem CID118452766
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC NameN-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCCN4CCOCC4)cc(Oc4cccc(F)c4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H31FN6O3/c1-19-15-20(5-8-24(19)29(37)33-22-6-7-22)25-18-32-36-26(31-9-10-35-11-13-38-14-12-35)17-27(34-28(25)36)39-23-4-2-3-21(30)16-23/h2-5,8,15-18,22,31H,6-7,9-14H2,1H3,(H,33,37)
InChIKeyJNOGLIZMJJRCIW-UHFFFAOYSA-N
XLogP4.27
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (CID 118452766) is N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCCN4CCOCC4)cc(Oc4cccc(F)c4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The InChIKey is JNOGLIZMJJRCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-19-15-20(5-8-24(19)29(37)33-22-6-7-22)25-18-32-36-26(31-9-10-35-11-13-38-14-12-35)17-27(34-28(25)36)39-23-4-2-3-21(30)16-23/h2-5,8,15-18,22,31H,6-7,9-14H2,1H3,(H,33,37).
What are the key properties of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide has a molecular weight of 530.60 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 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-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118452766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).