N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide

C53H57N9O2 — CID 169204035

IUPACN-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide
SMILESCc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1CCN1CCN(C(=O)c2ccc(-c3cc4c(-c5cccc(NC(=O)c6cccc(C(C)C)c6)c5C)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C53H57N9O2/c1-34(2)40-13-6-14-41(31-40)52(63)59-44-16-7-15-42(37(44)5)50-43-32-45(58-51(43)57-33-56-50)38-19-21-39(22-20-38)53(64)61-28-25-60(26-29-61)27-30-62-46(48-35(3)11-9-23-54-48)17-8-18-47(62)49-36(4)12-10-24-55-49/h6-7,9-16,19-24,31-34,46-47H,8,17-18,25-30H2,1-5H3,(H,59,63)(H,56,57,58)/t46-,47+
InChIKeyFXLBUQBDFFXACQ-ZLFVLTGHSA-N
MW852.10 g/mol
LogP10.11
Rot. Bonds11

About N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide

N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide (PubChem CID 169204035) has the molecular formula C53H57N9O2 and a molecular weight of 852.10 g/mol. Its IUPAC name is N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide
PubChem CID169204035
Molecular FormulaC53H57N9O2
Molecular Weight852.10 g/mol
Exact Mass851.46
IUPAC NameN-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide
SMILESCc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1CCN1CCN(C(=O)c2ccc(-c3cc4c(-c5cccc(NC(=O)c6cccc(C(C)C)c6)c5C)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C53H57N9O2/c1-34(2)40-13-6-14-41(31-40)52(63)59-44-16-7-15-42(37(44)5)50-43-32-45(58-51(43)57-33-56-50)38-19-21-39(22-20-38)53(64)61-28-25-60(26-29-61)27-30-62-46(48-35(3)11-9-23-54-48)17-8-18-47(62)49-36(4)12-10-24-55-49/h6-7,9-16,19-24,31-34,46-47H,8,17-18,25-30H2,1-5H3,(H,59,63)(H,56,57,58)/t46-,47+
InChIKeyFXLBUQBDFFXACQ-ZLFVLTGHSA-N
XLogP10.11
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.10
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide with MolForge

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Related Compounds

4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 169203968
(8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide
CID 90073706
N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol
CID 169204110
N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide
CID 90008391
N-[2-[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]-4-[4-[[(4-fluorobenzoyl)amino]methyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 169204119
N-[4-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]-4-[4-[[(3-fluorobenzoyl)amino]methyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 169204086
methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate
CID 90071784
N-(2-methylphenyl)-2-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]acetamide
CID 35204540
N-[2-methyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 112820366
8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 90008286
4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 144507652
N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 162460631

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide?
The IUPAC name of N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide (CID 169204035) is N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide.
What is the SMILES notation for N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide?
The canonical SMILES for N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide is Cc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1CCN1CCN(C(=O)c2ccc(-c3cc4c(-c5cccc(NC(=O)c6cccc(C(C)C)c6)c5C)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide?
The InChIKey is FXLBUQBDFFXACQ-ZLFVLTGHSA-N. The full InChI is InChI=1S/C53H57N9O2/c1-34(2)40-13-6-14-41(31-40)52(63)59-44-16-7-15-42(37(44)5)50-43-32-45(58-51(43)57-33-56-50)38-19-21-39(22-20-38)53(64)61-28-25-60(26-29-61)27-30-62-46(48-35(3)11-9-23-54-48)17-8-18-47(62)49-36(4)12-10-24-55-49/h6-7,9-16,19-24,31-34,46-47H,8,17-18,25-30H2,1-5H3,(H,59,63)(H,56,57,58)/t46-,47+.
What are the key properties of N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide?
N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide has a molecular weight of 852.10 g/mol, XLogP of 10.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide is sourced from PubChem (CID 169204035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).