3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide

C27H35N9O3S2 — CID 71197074

IUPAC3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide
SMILESCc1cc(Nc2nc(C3=CCCNC3)cn3c(C4=CN(C)NC4)cnc23)sc1C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H35N9O3S2/c1-17-11-23(40-24(17)27(37)31-20-6-9-35(10-7-20)41(3,38)39)33-25-26-29-14-22(19-13-30-34(2)15-19)36(26)16-21(32-25)18-5-4-8-28-12-18/h5,11,14-16,20,28,30H,4,6-10,12-13H2,1-3H3,(H,31,37)(H,32,33)
InChIKeyVMCKPQNRSFOIQD-UHFFFAOYSA-N
MW597.77 g/mol
LogP2.16
Rot. Bonds7

About 3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide

3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide (PubChem CID 71197074) has the molecular formula C27H35N9O3S2 and a molecular weight of 597.77 g/mol. Its IUPAC name is 3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide
PubChem CID71197074
Molecular FormulaC27H35N9O3S2
Molecular Weight597.77 g/mol
Exact Mass597.23
IUPAC Name3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide
SMILESCc1cc(Nc2nc(C3=CCCNC3)cn3c(C4=CN(C)NC4)cnc23)sc1C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H35N9O3S2/c1-17-11-23(40-24(17)27(37)31-20-6-9-35(10-7-20)41(3,38)39)33-25-26-29-14-22(19-13-30-34(2)15-19)36(26)16-21(32-25)18-5-4-8-28-12-18/h5,11,14-16,20,28,30H,4,6-10,12-13H2,1-3H3,(H,31,37)(H,32,33)
InChIKeyVMCKPQNRSFOIQD-UHFFFAOYSA-N
XLogP2.16
TPSA136.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.77
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide?
The IUPAC name of 3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide (CID 71197074) is 3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide is Cc1cc(Nc2nc(C3=CCCNC3)cn3c(C4=CN(C)NC4)cnc23)sc1C(=O)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide?
The InChIKey is VMCKPQNRSFOIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3S2/c1-17-11-23(40-24(17)27(37)31-20-6-9-35(10-7-20)41(3,38)39)33-25-26-29-14-22(19-13-30-34(2)15-19)36(26)16-21(32-25)18-5-4-8-28-12-18/h5,11,14-16,20,28,30H,4,6-10,12-13H2,1-3H3,(H,31,37)(H,32,33).
What are the key properties of 3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide?
3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide has a molecular weight of 597.77 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[3-(2-methyl-1,5-dihydropyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 71197074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).