2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

C29H30ClFN6O3 — CID 123979114

IUPAC2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCc1c(F)cccc1Oc1cc(NCCN2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(Cl)c3)c2n1
InChIInChI=1S/C29H30ClFN6O3/c1-18-24(31)3-2-4-25(18)40-27-16-26(32-9-10-36-11-13-39-14-12-36)37-28(35-27)22(17-33-37)19-5-8-21(23(30)15-19)29(38)34-20-6-7-20/h2-5,8,15-17,20,32H,6-7,9-14H2,1H3,(H,34,38)
InChIKeyHBASKJGKWGBKNY-UHFFFAOYSA-N
MW565.05 g/mol
LogP4.93
Rot. Bonds9

About 2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 123979114) has the molecular formula C29H30ClFN6O3 and a molecular weight of 565.05 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
PubChem CID123979114
Molecular FormulaC29H30ClFN6O3
Molecular Weight565.05 g/mol
Exact Mass564.21
IUPAC Name2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCc1c(F)cccc1Oc1cc(NCCN2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(Cl)c3)c2n1
InChIInChI=1S/C29H30ClFN6O3/c1-18-24(31)3-2-4-25(18)40-27-16-26(32-9-10-36-11-13-39-14-12-36)37-28(35-27)22(17-33-37)19-5-8-21(23(30)15-19)29(38)34-20-6-7-20/h2-5,8,15-17,20,32H,6-7,9-14H2,1H3,(H,34,38)
InChIKeyHBASKJGKWGBKNY-UHFFFAOYSA-N
XLogP4.93
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.05
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 123979114) is 2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is Cc1c(F)cccc1Oc1cc(NCCN2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(Cl)c3)c2n1.
What is the InChIKey of 2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The InChIKey is HBASKJGKWGBKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O3/c1-18-24(31)3-2-4-25(18)40-27-16-26(32-9-10-36-11-13-39-14-12-36)37-28(35-27)22(17-33-37)19-5-8-21(23(30)15-19)29(38)34-20-6-7-20/h2-5,8,15-17,20,32H,6-7,9-14H2,1H3,(H,34,38).
What are the key properties of 2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 565.05 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-4-[5-(3-fluoro-2-methylphenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 123979114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).