N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

C28H29FN6O3 — CID 118458729

IUPACN-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)cc(Oc4cncc(F)c4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H29FN6O3/c1-17-10-19(2-5-23(17)28(36)33-21-3-4-21)24-16-32-35-25(31-13-18-6-8-37-9-7-18)12-26(34-27(24)35)38-22-11-20(29)14-30-15-22/h2,5,10-12,14-16,18,21,31H,3-4,6-9,13H2,1H3,(H,33,36)
InChIKeyAXIRBRMVBGZRSM-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.76
Rot. Bonds8

About N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (PubChem CID 118458729) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
PubChem CID118458729
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC NameN-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)cc(Oc4cncc(F)c4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H29FN6O3/c1-17-10-19(2-5-23(17)28(36)33-21-3-4-21)24-16-32-35-25(31-13-18-6-8-37-9-7-18)12-26(34-27(24)35)38-22-11-20(29)14-30-15-22/h2,5,10-12,14-16,18,21,31H,3-4,6-9,13H2,1H3,(H,33,36)
InChIKeyAXIRBRMVBGZRSM-UHFFFAOYSA-N
XLogP4.76
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.76
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-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (CID 118458729) is N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)cc(Oc4cncc(F)c4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The InChIKey is AXIRBRMVBGZRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-17-10-19(2-5-23(17)28(36)33-21-3-4-21)24-16-32-35-25(31-13-18-6-8-37-9-7-18)12-26(34-27(24)35)38-22-11-20(29)14-30-15-22/h2,5,10-12,14-16,18,21,31H,3-4,6-9,13H2,1H3,(H,33,36).
What are the key properties of N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide has a molecular weight of 516.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[5-[(5-fluoro-3-pyridinyl)oxy]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118458729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).