5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide

C60H61BrClN17O4 — CID 160970047

IUPAC5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
SMILESO=C(Cl)/C=C/CBr.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1c[nH]c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C31H33N9O2.C25H24N8O.C4H4BrClO/c1-32-27-19-35-31(39-29(27)24-18-34-25-11-5-4-10-23(24)25)38-21-9-6-8-20(16-21)37-30(42)26-14-13-22(17-33-26)36-28(41)12-7-15-40(2)3;1-27-22-14-30-25(33-23(22)19-13-29-20-8-3-2-7-18(19)20)32-17-6-4-5-16(11-17)31-24(34)21-10-9-15(26)12-28-21;5-3-1-2-4(6)7/h4-5,7,10-14,17-21,34H,6,8-9,15-16H2,2-3H3,(H,36,41)(H,37,42)(H,35,38,39);2-3,7-10,12-14,16-17,29H,4-6,11,26H2,(H,31,34)(H,30,32,33);1-2H,3H2/b12-7+;;2-1+/t20-,21+;16-,17+;/m00./s1
InChIKeySYDAWZCQFIUCJZ-MYVVZZROSA-N
MW1199.62 g/mol
LogP10.79
Rot. Bonds16

About 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide

5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide (PubChem CID 160970047) has the molecular formula C60H61BrClN17O4 and a molecular weight of 1199.62 g/mol. Its IUPAC name is 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
PubChem CID160970047
Molecular FormulaC60H61BrClN17O4
Molecular Weight1199.62 g/mol
Exact Mass1197.40
IUPAC Name5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
SMILESO=C(Cl)/C=C/CBr.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1c[nH]c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C31H33N9O2.C25H24N8O.C4H4BrClO/c1-32-27-19-35-31(39-29(27)24-18-34-25-11-5-4-10-23(24)25)38-21-9-6-8-20(16-21)37-30(42)26-14-13-22(17-33-26)36-28(41)12-7-15-40(2)3;1-27-22-14-30-25(33-23(22)19-13-29-20-8-3-2-7-18(19)20)32-17-6-4-5-16(11-17)31-24(34)21-10-9-15(26)12-28-21;5-3-1-2-4(6)7/h4-5,7,10-14,17-21,34H,6,8-9,15-16H2,2-3H3,(H,36,41)(H,37,42)(H,35,38,39);2-3,7-10,12-14,16-17,29H,4-6,11,26H2,(H,31,34)(H,30,32,33);1-2H,3H2/b12-7+;;2-1+/t20-,21+;16-,17+;/m00./s1
InChIKeySYDAWZCQFIUCJZ-MYVVZZROSA-N
XLogP10.79
TPSA275.33 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.62
LogP ≤ 510.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide with MolForge

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Related Compounds

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 157287767
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-fluorobenzamide
CID 160618484
N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
CID 91938062
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 122534345
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-[methoxy(methyl)amino]but-2-enoyl]amino]benzamide
CID 122536757
benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 162139049
5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide
CID 118426146
(E)-N-[6-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 167153923
(5-amino-2-pyridinyl)-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-1-[6-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-5-(dimethylamino)pent-3-en-2-one
CID 164961371
N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 118034087
(E)-N-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025398
(E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
CID 156564349

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide (CID 160970047) is 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide is O=C(Cl)/C=C/CBr.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1c[nH]c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is SYDAWZCQFIUCJZ-MYVVZZROSA-N. The full InChI is InChI=1S/C31H33N9O2.C25H24N8O.C4H4BrClO/c1-32-27-19-35-31(39-29(27)24-18-34-25-11-5-4-10-23(24)25)38-21-9-6-8-20(16-21)37-30(42)26-14-13-22(17-33-26)36-28(41)12-7-15-40(2)3;1-27-22-14-30-25(33-23(22)19-13-29-20-8-3-2-7-18(19)20)32-17-6-4-5-16(11-17)31-24(34)21-10-9-15(26)12-28-21;5-3-1-2-4(6)7/h4-5,7,10-14,17-21,34H,6,8-9,15-16H2,2-3H3,(H,36,41)(H,37,42)(H,35,38,39);2-3,7-10,12-14,16-17,29H,4-6,11,26H2,(H,31,34)(H,30,32,33);1-2H,3H2/b12-7+;;2-1+/t20-,21+;16-,17+;/m00./s1.
What are the key properties of 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 1199.62 g/mol, XLogP of 10.79, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 160970047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).