1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone

C28H29FN6O2 — CID 59291139

IUPAC1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone
SMILESCOc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(C2CC2)c(-c2cnc3c(F)cccn23)n1
InChIInChI=1S/C28H29FN6O2/c1-17(36)34-12-9-18(10-13-34)20-7-8-23(25(14-20)37-2)32-28-31-15-21(19-5-6-19)26(33-28)24-16-30-27-22(29)4-3-11-35(24)27/h3-4,7-8,11,14-16,18-19H,5-6,9-10,12-13H2,1-2H3,(H,31,32,33)
InChIKeyMIHGJZSXALPRCQ-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.29
Rot. Bonds6

About 1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone

1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone (PubChem CID 59291139) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone
PubChem CID59291139
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone
SMILESCOc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(C2CC2)c(-c2cnc3c(F)cccn23)n1
InChIInChI=1S/C28H29FN6O2/c1-17(36)34-12-9-18(10-13-34)20-7-8-23(25(14-20)37-2)32-28-31-15-21(19-5-6-19)26(33-28)24-16-30-27-22(29)4-3-11-35(24)27/h3-4,7-8,11,14-16,18-19H,5-6,9-10,12-13H2,1-2H3,(H,31,32,33)
InChIKeyMIHGJZSXALPRCQ-UHFFFAOYSA-N
XLogP5.29
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone (CID 59291139) is 1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone is COc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(C2CC2)c(-c2cnc3c(F)cccn23)n1.
What is the InChIKey of 1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone?
The InChIKey is MIHGJZSXALPRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-17(36)34-12-9-18(10-13-34)20-7-8-23(25(14-20)37-2)32-28-31-15-21(19-5-6-19)26(33-28)24-16-30-27-22(29)4-3-11-35(24)27/h3-4,7-8,11,14-16,18-19H,5-6,9-10,12-13H2,1-2H3,(H,31,32,33).
What are the key properties of 1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone?
1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone has a molecular weight of 500.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-cyclopropyl-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59291139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).