[2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine

C55H68N12OS — CID 145014462

IUPAC[2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
SMILESC=C(/C=C1/N=C(N2CCC(N)C2)C(C)=CN1C)C1CCCCN1C(=O)c1cccc2c1cnn2C.C=C(c1csc2ccc(C)cc12)N1CCCCC1c1cc2nc(N3CCC(C)C3)c(C)cn2n1
InChIInChI=1S/C28H33N5S.C27H35N7O/c1-18-8-9-26-22(13-18)23(17-34-26)21(4)32-11-6-5-7-25(32)24-14-27-29-28(20(3)16-33(27)30-24)31-12-10-19(2)15-31;1-18(14-25-30-26(19(2)16-31(25)3)33-13-11-20(28)17-33)23-9-5-6-12-34(23)27(35)21-8-7-10-24-22(21)15-29-32(24)4/h8-9,13-14,16-17,19,25H,4-7,10-12,15H2,1-3H3;7-8,10,14-16,20,23H,1,5-6,9,11-13,17,28H2,2-4H3/b;25-14-
InChIKeyNPRFRSKVSIUMTP-CNKUDSRMSA-N
MW945.30 g/mol
LogP9.85
Rot. Bonds7

About [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine

[2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 145014462) has the molecular formula C55H68N12OS and a molecular weight of 945.30 g/mol. Its IUPAC name is [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name[2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID145014462
Molecular FormulaC55H68N12OS
Molecular Weight945.30 g/mol
Exact Mass944.54
IUPAC Name[2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
SMILESC=C(/C=C1/N=C(N2CCC(N)C2)C(C)=CN1C)C1CCCCN1C(=O)c1cccc2c1cnn2C.C=C(c1csc2ccc(C)cc12)N1CCCCC1c1cc2nc(N3CCC(C)C3)c(C)cn2n1
InChIInChI=1S/C28H33N5S.C27H35N7O/c1-18-8-9-26-22(13-18)23(17-34-26)21(4)32-11-6-5-7-25(32)24-14-27-29-28(20(3)16-33(27)30-24)31-12-10-19(2)15-31;1-18(14-25-30-26(19(2)16-31(25)3)33-13-11-20(28)17-33)23-9-5-6-12-34(23)27(35)21-8-7-10-24-22(21)15-29-32(24)4/h8-9,13-14,16-17,19,25H,4-7,10-12,15H2,1-3H3;7-8,10,14-16,20,23H,1,5-6,9,11-13,17,28H2,2-4H3/b;25-14-
InChIKeyNPRFRSKVSIUMTP-CNKUDSRMSA-N
XLogP9.85
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.30
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

US10100058, Example 36
CID 134539804
N-[2-(diethylamino)ethyl]-3-methyl-7-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)benzimidazole-5-carboxamide
CID 145965149
US11407738, Example 00426
CID 135149091
US10100058, Example 310
CID 134539462
US10100058, Example 314
CID 134539536
US10100058, Example 332
CID 134539544
US10100058, Example 86
CID 134539561
US10100058, Example 204
CID 134539586
US10100058, Example 341
CID 134539622
US10100058, Example 331
CID 134539643
US10100058, Example 318
CID 134539749
US10100058, Example 263
CID 134539791

Frequently Asked Questions

What is the IUPAC name of [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine (CID 145014462) is [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine is C=C(/C=C1/N=C(N2CCC(N)C2)C(C)=CN1C)C1CCCCN1C(=O)c1cccc2c1cnn2C.C=C(c1csc2ccc(C)cc12)N1CCCCC1c1cc2nc(N3CCC(C)C3)c(C)cn2n1.
What is the InChIKey of [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is NPRFRSKVSIUMTP-CNKUDSRMSA-N. The full InChI is InChI=1S/C28H33N5S.C27H35N7O/c1-18-8-9-26-22(13-18)23(17-34-26)21(4)32-11-6-5-7-25(32)24-14-27-29-28(20(3)16-33(27)30-24)31-12-10-19(2)15-31;1-18(14-25-30-26(19(2)16-31(25)3)33-13-11-20(28)17-33)23-9-5-6-12-34(23)27(35)21-8-7-10-24-22(21)15-29-32(24)4/h8-9,13-14,16-17,19,25H,4-7,10-12,15H2,1-3H3;7-8,10,14-16,20,23H,1,5-6,9,11-13,17,28H2,2-4H3/b;25-14-.
What are the key properties of [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine?
[2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 945.30 g/mol, XLogP of 9.85, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3E)-3-[4-(3-aminopyrrolidin-1-yl)-1,5-dimethylpyrimidin-2-ylidene]prop-1-en-2-yl]piperidin-1-yl]-(1-methylindazol-4-yl)methanone;6-methyl-2-[1-[1-(5-methyl-1-benzothiophen-3-yl)ethenyl]piperidin-2-yl]-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 145014462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).