3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide

C27H28F2N6O — CID 58057840

IUPAC3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(Cc3cccnc3)CC2)c(F)c1
InChIInChI=1S/C27H28F2N6O/c1-33(2)27(36)20-6-5-19(22(28)12-20)13-24-25-23(29)16-35(26(25)32-17-31-24)21-7-10-34(11-8-21)15-18-4-3-9-30-14-18/h3-6,9,12,14,16-17,21H,7-8,10-11,13,15H2,1-2H3
InChIKeyYQJZZQMARFIHHZ-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.23
Rot. Bonds6

About 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide

3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 58057840) has the molecular formula C27H28F2N6O and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
PubChem CID58057840
Molecular FormulaC27H28F2N6O
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(Cc3cccnc3)CC2)c(F)c1
InChIInChI=1S/C27H28F2N6O/c1-33(2)27(36)20-6-5-19(22(28)12-20)13-24-25-23(29)16-35(26(25)32-17-31-24)21-7-10-34(11-8-21)15-18-4-3-9-30-14-18/h3-6,9,12,14,16-17,21H,7-8,10-11,13,15H2,1-2H3
InChIKeyYQJZZQMARFIHHZ-UHFFFAOYSA-N
XLogP4.23
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

N-(4-ethylphenyl)-4-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
CID 46054943
4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 56646171
N-[4-[1-(pyridin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide
CID 14130060
(3R)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95562765
N-ethyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56864333
1-[(4-fluoronaphthalen-1-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 167936968
(3S)-N-ethyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95463543
N-[(2-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 70762061
N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]naphthalene-2-carboxamide
CID 16895883
oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
CID 2912313
(2R)-2-amino-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide;hydrochloride
CID 120872926
3-methyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895892

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide (CID 58057840) is 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(Cc3cccnc3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is YQJZZQMARFIHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O/c1-33(2)27(36)20-6-5-19(22(28)12-20)13-24-25-23(29)16-35(26(25)32-17-31-24)21-7-10-34(11-8-21)15-18-4-3-9-30-14-18/h3-6,9,12,14,16-17,21H,7-8,10-11,13,15H2,1-2H3.
What are the key properties of 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?
3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 490.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58057840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).