5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide

C30H40N10O4S — CID 135362265

IUPAC5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(N(C)C)cc5)[C@H]4S(C)(=O)=O)cnc3C(N)=O)nc2)CC1
InChIInChI=1S/C30H40N10O4S/c1-37(2)21-9-7-20(8-10-21)29(42)34-23-6-5-13-40(30(23)45(4,43)44)25-19-33-26(27(31)41)28(36-25)35-24-12-11-22(18-32-24)39-16-14-38(3)15-17-39/h7-12,18-19,23,30H,5-6,13-17H2,1-4H3,(H2,31,41)(H,34,42)(H,32,35,36)/t23-,30-/m1/s1
InChIKeySOLUAEAWTUICDD-WVXBCFDCSA-N
MW636.78 g/mol
LogP1.30
Rot. Bonds9

About 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide

5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide (PubChem CID 135362265) has the molecular formula C30H40N10O4S and a molecular weight of 636.78 g/mol. Its IUPAC name is 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide
PubChem CID135362265
Molecular FormulaC30H40N10O4S
Molecular Weight636.78 g/mol
Exact Mass636.30
IUPAC Name5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(N(C)C)cc5)[C@H]4S(C)(=O)=O)cnc3C(N)=O)nc2)CC1
InChIInChI=1S/C30H40N10O4S/c1-37(2)21-9-7-20(8-10-21)29(42)34-23-6-5-13-40(30(23)45(4,43)44)25-19-33-26(27(31)41)28(36-25)35-24-12-11-22(18-32-24)39-16-14-38(3)15-17-39/h7-12,18-19,23,30H,5-6,13-17H2,1-4H3,(H2,31,41)(H,34,42)(H,32,35,36)/t23-,30-/m1/s1
InChIKeySOLUAEAWTUICDD-WVXBCFDCSA-N
XLogP1.30
TPSA169.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide (CID 135362265) is 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide is CN1CCN(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(N(C)C)cc5)[C@H]4S(C)(=O)=O)cnc3C(N)=O)nc2)CC1.
What is the InChIKey of 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide?
The InChIKey is SOLUAEAWTUICDD-WVXBCFDCSA-N. The full InChI is InChI=1S/C30H40N10O4S/c1-37(2)21-9-7-20(8-10-21)29(42)34-23-6-5-13-40(30(23)45(4,43)44)25-19-33-26(27(31)41)28(36-25)35-24-12-11-22(18-32-24)39-16-14-38(3)15-17-39/h7-12,18-19,23,30H,5-6,13-17H2,1-4H3,(H2,31,41)(H,34,42)(H,32,35,36)/t23-,30-/m1/s1.
What are the key properties of 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide?
5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide has a molecular weight of 636.78 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-3-[[4-(dimethylamino)benzoyl]amino]-2-methylsulfonylpiperidin-1-yl]-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 135362265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).