2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C23H23F3N8 — CID 126537759

IUPAC2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(Cc2c[nH]c3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C23H23F3N8/c1-33-7-9-34(10-8-33)13-14-11-28-22-19(14)23(30-16-5-6-27-12-15(16)24)32-21(31-22)18-4-2-3-17(29-18)20(25)26/h2-6,11-12,20H,7-10,13H2,1H3,(H2,27,28,30,31,32)
InChIKeyJKSJAYCIWZKWQY-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.98
Rot. Bonds6

About 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 126537759) has the molecular formula C23H23F3N8 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID126537759
Molecular FormulaC23H23F3N8
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(Cc2c[nH]c3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C23H23F3N8/c1-33-7-9-34(10-8-33)13-14-11-28-22-19(14)23(30-16-5-6-27-12-15(16)24)32-21(31-22)18-4-2-3-17(29-18)20(25)26/h2-6,11-12,20H,7-10,13H2,1H3,(H2,27,28,30,31,32)
InChIKeyJKSJAYCIWZKWQY-UHFFFAOYSA-N
XLogP3.98
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

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6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
PF-4708671
CID 51371303
(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
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5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126537450
N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine
CID 133082038
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283800
4-(1H-Pyrrolo[2,3-B]pyridin-3-YL)pyrimidin-2-amine
CID 11637090

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 126537759) is 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN1CCN(Cc2c[nH]c3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)CC1.
What is the InChIKey of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JKSJAYCIWZKWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8/c1-33-7-9-34(10-8-33)13-14-11-28-22-19(14)23(30-16-5-6-27-12-15(16)24)32-21(31-22)18-4-2-3-17(29-18)20(25)26/h2-6,11-12,20H,7-10,13H2,1H3,(H2,27,28,30,31,32).
What are the key properties of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 468.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 126537759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).