2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide

C47H50N14O3 — CID 143750727

IUPAC2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCOc1cccc(C2CCN(c3nccc(C(=O)Nc4cnc(-c5ccc6c(c5)CN(c5nccc(C(=O)Nc7cnccc7N7CCNCC7)n5)C6)cc4N4CCNCC4)n3)C2)c1
InChIInChI=1S/C47H50N14O3/c1-64-36-4-2-3-31(24-36)34-10-18-60(28-34)46-51-12-7-37(56-46)45(63)55-41-27-53-39(25-43(41)59-21-16-49-17-22-59)32-5-6-33-29-61(30-35(33)23-32)47-52-13-8-38(57-47)44(62)54-40-26-50-11-9-42(40)58-19-14-48-15-20-58/h2-9,11-13,23-27,34,48-49H,10,14-22,28-30H2,1H3,(H,54,62)(H,55,63)
InChIKeyYRXJNBFWDUJGBF-UHFFFAOYSA-N
MW859.01 g/mol
LogP4.57
Rot. Bonds11

About 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide

2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 143750727) has the molecular formula C47H50N14O3 and a molecular weight of 859.01 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID143750727
Molecular FormulaC47H50N14O3
Molecular Weight859.01 g/mol
Exact Mass858.42
IUPAC Name2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCOc1cccc(C2CCN(c3nccc(C(=O)Nc4cnc(-c5ccc6c(c5)CN(c5nccc(C(=O)Nc7cnccc7N7CCNCC7)n5)C6)cc4N4CCNCC4)n3)C2)c1
InChIInChI=1S/C47H50N14O3/c1-64-36-4-2-3-31(24-36)34-10-18-60(28-34)46-51-12-7-37(56-46)45(63)55-41-27-53-39(25-43(41)59-21-16-49-17-22-59)32-5-6-33-29-61(30-35(33)23-32)47-52-13-8-38(57-47)44(62)54-40-26-50-11-9-42(40)58-19-14-48-15-20-58/h2-9,11-13,23-27,34,48-49H,10,14-22,28-30H2,1H3,(H,54,62)(H,55,63)
InChIKeyYRXJNBFWDUJGBF-UHFFFAOYSA-N
XLogP4.57
TPSA181.79 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.01
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

4-(8-amino-3-((7R,9aS)-2-isonicotinoyl-4-oxooctahydro-1H-pyrido[1,2-a]pyrazin-7-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77107252
4-[4-[6-(5-Fluoro-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 138487946
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-methoxybenzamide
CID 76902756
US9758524, Example 83
CID 90186232
5-[4-[4-[5-(3-methoxyphenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methyl-pyridine-2-carboxamide
CID 118413837
US10457669, Example 1038
CID 129077962
US10994015, Example 286
CID 135157032
US11098063, Example 77
CID 147388674
US11098063, Example 73
CID 149495189
2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-ylpyridin-3-yl)pyrimidine-4-carboxamide
CID 59569318
2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-ylpyridin-3-yl)pyrimidine-4-carboxamide
CID 59569403
4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123587809

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide (CID 143750727) is 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide is COc1cccc(C2CCN(c3nccc(C(=O)Nc4cnc(-c5ccc6c(c5)CN(c5nccc(C(=O)Nc7cnccc7N7CCNCC7)n5)C6)cc4N4CCNCC4)n3)C2)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is YRXJNBFWDUJGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N14O3/c1-64-36-4-2-3-31(24-36)34-10-18-60(28-34)46-51-12-7-37(56-46)45(63)55-41-27-53-39(25-43(41)59-21-16-49-17-22-59)32-5-6-33-29-61(30-35(33)23-32)47-52-13-8-38(57-47)44(62)54-40-26-50-11-9-42(40)58-19-14-48-15-20-58/h2-9,11-13,23-27,34,48-49H,10,14-22,28-30H2,1H3,(H,54,62)(H,55,63).
What are the key properties of 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 859.01 g/mol, XLogP of 4.57, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]-N-[4-piperazin-1-yl-6-[2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 143750727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).