3-methyl-5-[[3-(1-methylpyrazol-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

C27H33N9O3S2 — CID 58873885

IUPAC3-methyl-5-[[3-(1-methylpyrazol-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(-c4cnn(C)c4)cnc23)sc1C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H33N9O3S2/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/h5,11,13-16,20,28H,4,6-10,12H2,1-3H3,(H,31,37)(H,32,33)
InChIKeyDKRNNJBOBUJSGL-UHFFFAOYSA-N
MW595.76 g/mol
LogP2.77
Rot. Bonds7

About 3-methyl-5-[[3-(1-methylpyrazol-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-(1-methylpyrazol-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 58873885) has the molecular formula C27H33N9O3S2 and a molecular weight of 595.76 g/mol. Its IUPAC name is 3-methyl-5-[[3-(1-methylpyrazol-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-(1-methylpyrazol-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 CID58873885
Molecular FormulaC27H33N9O3S2
Molecular Weight595.76 g/mol
Exact Mass595.21
IUPAC Name3-methyl-5-[[3-(1-methylpyrazol-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(-c4cnn(C)c4)cnc23)sc1C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H33N9O3S2/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/h5,11,13-16,20,28H,4,6-10,12H2,1-3H3,(H,31,37)(H,32,33)
InChIKeyDKRNNJBOBUJSGL-UHFFFAOYSA-N
XLogP2.77
TPSA138.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[3-(1-methylpyrazol-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-(1-methylpyrazol-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 58873885) is 3-methyl-5-[[3-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-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(-c4cnn(C)c4)cnc23)sc1C(=O)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-methyl-5-[[3-(1-methylpyrazol-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 DKRNNJBOBUJSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O3S2/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/h5,11,13-16,20,28H,4,6-10,12H2,1-3H3,(H,31,37)(H,32,33).
What are the key properties of 3-methyl-5-[[3-(1-methylpyrazol-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-(1-methylpyrazol-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 595.76 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[3-(1-methylpyrazol-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 58873885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).