N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride

C60H59ClN14O6S3 — CID 158741065

IUPACN-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4ccccc43)C2)C1.Cl.O=C(Nc1nc2ccccc2n1C1CC2(CCNC2)C1)c1ccc(-c2cncnc2)s1.O=C=O.c1csc(-c2cncnc2)c1
InChIInChI=1S/C28H30N6O3S.C23H22N6OS.C8H6N2S.CO2.ClH/c1-27(2,3)37-26(36)33-11-10-28(16-33)12-19(13-28)34-21-7-5-4-6-20(21)31-25(34)32-24(35)23-9-8-22(38-23)18-14-29-17-30-15-18;30-21(20-6-5-19(31-20)15-11-25-14-26-12-15)28-22-27-17-3-1-2-4-18(17)29(22)16-9-23(10-16)7-8-24-13-23;1-2-8(11-3-1)7-4-9-6-10-5-7;2-1-3;/h4-9,14-15,17,19H,10-13,16H2,1-3H3,(H,31,32,35);1-6,11-12,14,16,24H,7-10,13H2,(H,27,28,30);1-6H;;1H
InChIKeyBVMQJGDWMGMQNG-UHFFFAOYSA-N
MW1203.88 g/mol
LogP11.93
Rot. Bonds9

About N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride

N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride (PubChem CID 158741065) has the molecular formula C60H59ClN14O6S3 and a molecular weight of 1203.88 g/mol. Its IUPAC name is N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride.

Molecular Properties

Compound NameN-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride
PubChem CID158741065
Molecular FormulaC60H59ClN14O6S3
Molecular Weight1203.88 g/mol
Exact Mass1202.36
IUPAC NameN-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4ccccc43)C2)C1.Cl.O=C(Nc1nc2ccccc2n1C1CC2(CCNC2)C1)c1ccc(-c2cncnc2)s1.O=C=O.c1csc(-c2cncnc2)c1
InChIInChI=1S/C28H30N6O3S.C23H22N6OS.C8H6N2S.CO2.ClH/c1-27(2,3)37-26(36)33-11-10-28(16-33)12-19(13-28)34-21-7-5-4-6-20(21)31-25(34)32-24(35)23-9-8-22(38-23)18-14-29-17-30-15-18;30-21(20-6-5-19(31-20)15-11-25-14-26-12-15)28-22-27-17-3-1-2-4-18(17)29(22)16-9-23(10-16)7-8-24-13-23;1-2-8(11-3-1)7-4-9-6-10-5-7;2-1-3;/h4-9,14-15,17,19H,10-13,16H2,1-3H3,(H,31,32,35);1-6,11-12,14,16,24H,7-10,13H2,(H,27,28,30);1-6H;;1H
InChIKeyBVMQJGDWMGMQNG-UHFFFAOYSA-N
XLogP11.93
TPSA246.89 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.88
LogP ≤ 511.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride with MolForge

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Related Compounds

5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277794
5-[5-(methylamino)-3-pyridinyl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277815
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
CID 134277646
5-(2-methylpyrimidin-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277807
5-(4-methylpyrimidin-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277809
Tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 67161742
N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
CID 134277655
Tert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 134277808
Tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 134277865
Tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 139441058
5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 142287314
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;prop-2-enoyl chloride
CID 157054449

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride?
The IUPAC name of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride (CID 158741065) is N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride.
What is the SMILES notation for N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride?
The canonical SMILES for N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride is CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4ccccc43)C2)C1.Cl.O=C(Nc1nc2ccccc2n1C1CC2(CCNC2)C1)c1ccc(-c2cncnc2)s1.O=C=O.c1csc(-c2cncnc2)c1.
What is the InChIKey of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride?
The InChIKey is BVMQJGDWMGMQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S.C23H22N6OS.C8H6N2S.CO2.ClH/c1-27(2,3)37-26(36)33-11-10-28(16-33)12-19(13-28)34-21-7-5-4-6-20(21)31-25(34)32-24(35)23-9-8-22(38-23)18-14-29-17-30-15-18;30-21(20-6-5-19(31-20)15-11-25-14-26-12-15)28-22-27-17-3-1-2-4-18(17)29(22)16-9-23(10-16)7-8-24-13-23;1-2-8(11-3-1)7-4-9-6-10-5-7;2-1-3;/h4-9,14-15,17,19H,10-13,16H2,1-3H3,(H,31,32,35);1-6,11-12,14,16,24H,7-10,13H2,(H,27,28,30);1-6H;;1H.
What are the key properties of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride?
N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride has a molecular weight of 1203.88 g/mol, XLogP of 11.93, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;5-thiophen-2-ylpyrimidine;hydrochloride is sourced from PubChem (CID 158741065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).