N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C24H26F2N8O2 — CID 126537453

IUPACN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]cc(CNCC(C)(C)O)c23)ccn1
InChIInChI=1S/C24H26F2N8O2/c1-13(35)30-18-9-15(7-8-28-18)31-23-19-14(10-27-12-24(2,3)36)11-29-22(19)33-21(34-23)17-6-4-5-16(32-17)20(25)26/h4-9,11,20,27,36H,10,12H2,1-3H3,(H3,28,29,30,31,33,34,35)
InChIKeyXTCDENUICFWZKD-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.91
Rot. Bonds9

About N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 126537453) has the molecular formula C24H26F2N8O2 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID126537453
Molecular FormulaC24H26F2N8O2
Molecular Weight496.52 g/mol
Exact Mass496.21
IUPAC NameN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]cc(CNCC(C)(C)O)c23)ccn1
InChIInChI=1S/C24H26F2N8O2/c1-13(35)30-18-9-15(7-8-28-18)31-23-19-14(10-27-12-24(2,3)36)11-29-22(19)33-21(34-23)17-6-4-5-16(32-17)20(25)26/h4-9,11,20,27,36H,10,12H2,1-3H3,(H3,28,29,30,31,33,34,35)
InChIKeyXTCDENUICFWZKD-UHFFFAOYSA-N
XLogP3.91
TPSA140.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide with MolForge

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Related Compounds

VX 509
CID 59422203
N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126537450
N-[4-[3-[6-(difluoromethyl)pyridin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl]acetamide
CID 121412063
US10399987, Example 20
CID 126537451
N-(3-Fluoropyridin-4-YL)-2-(6-methylpyridin-2-YL)-7H-pyrrolo[2,3-D]pyrimidin-4-amine
CID 126537506
4-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155511845
1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone
CID 164619797
1-[4-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164620868
2-[6-Methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 10070588
6-(1'-Oxo-ethylamino)-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
CID 12968335
4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-ethylpyrimidin-2-amine
CID 25165371
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(phenylamino)acetamide
CID 51000688

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 126537453) is N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]cc(CNCC(C)(C)O)c23)ccn1.
What is the InChIKey of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is XTCDENUICFWZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O2/c1-13(35)30-18-9-15(7-8-28-18)31-23-19-14(10-27-12-24(2,3)36)11-29-22(19)33-21(34-23)17-6-4-5-16(32-17)20(25)26/h4-9,11,20,27,36H,10,12H2,1-3H3,(H3,28,29,30,31,33,34,35).
What are the key properties of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 496.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 126537453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).