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

C43H45FN8O2 — CID 169204086

IUPACN-[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
SMILESCc1cc(-c2ncnc3[nH]c(C(=O)NCCCCN4[C@@H](c5ncccc5C)CCC[C@H]4c4ncccc4C)cc23)ccc1CNC(=O)c1cccc(F)c1
InChIInChI=1S/C43H45FN8O2/c1-27-10-8-19-45-38(27)36-14-7-15-37(39-28(2)11-9-20-46-39)52(36)21-5-4-18-47-43(54)35-24-34-40(49-26-50-41(34)51-35)30-16-17-32(29(3)22-30)25-48-42(53)31-12-6-13-33(44)23-31/h6,8-13,16-17,19-20,22-24,26,36-37H,4-5,7,14-15,18,21,25H2,1-3H3,(H,47,54)(H,48,53)(H,49,50,51)/t36-,37+
InChIKeyHMHBXJWWIZRERC-JXLNJXQWSA-N
MW724.89 g/mol
LogP7.89
Rot. Bonds12

About 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

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 (PubChem CID 169204086) has the molecular formula C43H45FN8O2 and a molecular weight of 724.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169204086
Molecular FormulaC43H45FN8O2
Molecular Weight724.89 g/mol
Exact Mass724.36
IUPAC NameN-[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
SMILESCc1cc(-c2ncnc3[nH]c(C(=O)NCCCCN4[C@@H](c5ncccc5C)CCC[C@H]4c4ncccc4C)cc23)ccc1CNC(=O)c1cccc(F)c1
InChIInChI=1S/C43H45FN8O2/c1-27-10-8-19-45-38(27)36-14-7-15-37(39-28(2)11-9-20-46-39)52(36)21-5-4-18-47-43(54)35-24-34-40(49-26-50-41(34)51-35)30-16-17-32(29(3)22-30)25-48-42(53)31-12-6-13-33(44)23-31/h6,8-13,16-17,19-20,22-24,26,36-37H,4-5,7,14-15,18,21,25H2,1-3H3,(H,47,54)(H,48,53)(H,49,50,51)/t36-,37+
InChIKeyHMHBXJWWIZRERC-JXLNJXQWSA-N
XLogP7.89
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.89
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[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
3-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]propan-1-ol
CID 170281779
[2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea
CID 11305693
3-(3-fluoro-2-pyridinyl)-N-[4-[(2S)-oxolan-2-yl]butyl]benzamide
CID 126450624
N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-3-fluorobenzamide
CID 110641872
N-[5-[cyclohexyl(methyl)amino]pentyl]-3-fluorobenzamide
CID 110444026
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
3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 91192359
3-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 11177501
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
3-fluoro-N-octadecylbenzamide
CID 91711883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ncnc3[nH]c(C(=O)NCCCCN4[C@@H](c5ncccc5C)CCC[C@H]4c4ncccc4C)cc23)ccc1CNC(=O)c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is HMHBXJWWIZRERC-JXLNJXQWSA-N. The full InChI is InChI=1S/C43H45FN8O2/c1-27-10-8-19-45-38(27)36-14-7-15-37(39-28(2)11-9-20-46-39)52(36)21-5-4-18-47-43(54)35-24-34-40(49-26-50-41(34)51-35)30-16-17-32(29(3)22-30)25-48-42(53)31-12-6-13-33(44)23-31/h6,8-13,16-17,19-20,22-24,26,36-37H,4-5,7,14-15,18,21,25H2,1-3H3,(H,47,54)(H,48,53)(H,49,50,51)/t36-,37+.
What are the key properties of 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?
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 has a molecular weight of 724.89 g/mol, XLogP of 7.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169204086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).