[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone

C35H38FN9O3 — CID 150394758

IUPAC[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)N6CCN(c7nccn7C)CC6)CC5)c(C)c4)nccn23)cc1F
InChIInChI=1S/C35H38FN9O3/c1-23-20-26(40-31-32-39-22-29(45(32)15-11-37-31)25-4-7-30(48-3)28(36)21-25)5-6-27(23)34(47)42-12-8-24(9-13-42)33(46)43-16-18-44(19-17-43)35-38-10-14-41(35)2/h4-7,10-11,14-15,20-22,24H,8-9,12-13,16-19H2,1-3H3,(H,37,40)
InChIKeyHCMAIJAPZJOZDT-UHFFFAOYSA-N
MW651.75 g/mol
LogP4.53
Rot. Bonds7

About [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone

[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone (PubChem CID 150394758) has the molecular formula C35H38FN9O3 and a molecular weight of 651.75 g/mol. Its IUPAC name is [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
PubChem CID150394758
Molecular FormulaC35H38FN9O3
Molecular Weight651.75 g/mol
Exact Mass651.31
IUPAC Name[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)N6CCN(c7nccn7C)CC6)CC5)c(C)c4)nccn23)cc1F
InChIInChI=1S/C35H38FN9O3/c1-23-20-26(40-31-32-39-22-29(45(32)15-11-37-31)25-4-7-30(48-3)28(36)21-25)5-6-27(23)34(47)42-12-8-24(9-13-42)33(46)43-16-18-44(19-17-43)35-38-10-14-41(35)2/h4-7,10-11,14-15,20-22,24H,8-9,12-13,16-19H2,1-3H3,(H,37,40)
InChIKeyHCMAIJAPZJOZDT-UHFFFAOYSA-N
XLogP4.53
TPSA113.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.75
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone (CID 150394758) is [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)N6CCN(c7nccn7C)CC6)CC5)c(C)c4)nccn23)cc1F.
What is the InChIKey of [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is HCMAIJAPZJOZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN9O3/c1-23-20-26(40-31-32-39-22-29(45(32)15-11-37-31)25-4-7-30(48-3)28(36)21-25)5-6-27(23)34(47)42-12-8-24(9-13-42)33(46)43-16-18-44(19-17-43)35-38-10-14-41(35)2/h4-7,10-11,14-15,20-22,24H,8-9,12-13,16-19H2,1-3H3,(H,37,40).
What are the key properties of [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 651.75 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 150394758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).