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

C41H41FN8O2 — CID 169204119

IUPACN-[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
SMILESCc1cc(-c2ncnc3[nH]c(C(=O)NCCN4[C@@H](c5ncccc5C)CCC[C@H]4c4ncccc4C)cc23)ccc1CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C41H41FN8O2/c1-25-7-5-17-43-36(25)34-9-4-10-35(37-26(2)8-6-18-44-37)50(34)20-19-45-41(52)33-22-32-38(47-24-48-39(32)49-33)29-11-12-30(27(3)21-29)23-46-40(51)28-13-15-31(42)16-14-28/h5-8,11-18,21-22,24,34-35H,4,9-10,19-20,23H2,1-3H3,(H,45,52)(H,46,51)(H,47,48,49)/t34-,35+
InChIKeyNPDIWDJURZPEOD-HJWAMQHWSA-N
MW696.83 g/mol
LogP7.11
Rot. Bonds10

About 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

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 (PubChem CID 169204119) has the molecular formula C41H41FN8O2 and a molecular weight of 696.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169204119
Molecular FormulaC41H41FN8O2
Molecular Weight696.83 g/mol
Exact Mass696.33
IUPAC NameN-[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
SMILESCc1cc(-c2ncnc3[nH]c(C(=O)NCCN4[C@@H](c5ncccc5C)CCC[C@H]4c4ncccc4C)cc23)ccc1CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C41H41FN8O2/c1-25-7-5-17-43-36(25)34-9-4-10-35(37-26(2)8-6-18-44-37)50(34)20-19-45-41(52)33-22-32-38(47-24-48-39(32)49-33)29-11-12-30(27(3)21-29)23-46-40(51)28-13-15-31(42)16-14-28/h5-8,11-18,21-22,24,34-35H,4,9-10,19-20,23H2,1-3H3,(H,45,52)(H,46,51)(H,47,48,49)/t34-,35+
InChIKeyNPDIWDJURZPEOD-HJWAMQHWSA-N
XLogP7.11
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.83
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 74221489
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
[2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea
CID 11305693
3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide
CID 123538553
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
N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 123380838
5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide
CID 144863054
3-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]propan-1-ol
CID 170281779
N-[(2,4-difluorophenyl)methyl]-4-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
CID 50848385
N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide
CID 169204004
4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 169203987

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ncnc3[nH]c(C(=O)NCCN4[C@@H](c5ncccc5C)CCC[C@H]4c4ncccc4C)cc23)ccc1CNC(=O)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is NPDIWDJURZPEOD-HJWAMQHWSA-N. The full InChI is InChI=1S/C41H41FN8O2/c1-25-7-5-17-43-36(25)34-9-4-10-35(37-26(2)8-6-18-44-37)50(34)20-19-45-41(52)33-22-32-38(47-24-48-39(32)49-33)29-11-12-30(27(3)21-29)23-46-40(51)28-13-15-31(42)16-14-28/h5-8,11-18,21-22,24,34-35H,4,9-10,19-20,23H2,1-3H3,(H,45,52)(H,46,51)(H,47,48,49)/t34-,35+.
What are the key properties of 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?
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 has a molecular weight of 696.83 g/mol, XLogP of 7.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169204119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).