2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C27H30F2N8O2 — CID 25218616

IUPAC2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cc(F)cc(F)c2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C27H30F2N8O2/c1-15(2)36-8-10-37(11-9-36)17-4-5-20(22(14-17)39-3)33-27-34-25-18(6-7-31-25)26(35-27)32-21-13-16(28)12-19(29)23(21)24(30)38/h4-7,12-15H,8-11H2,1-3H3,(H2,30,38)(H3,31,32,33,34,35)
InChIKeyFQMKFSBHRHOBPI-UHFFFAOYSA-N
MW536.59 g/mol
LogP4.36
Rot. Bonds8

About 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218616) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID25218616
Molecular FormulaC27H30F2N8O2
Molecular Weight536.59 g/mol
Exact Mass536.25
IUPAC Name2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cc(F)cc(F)c2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C27H30F2N8O2/c1-15(2)36-8-10-37(11-9-36)17-4-5-20(22(14-17)39-3)33-27-34-25-18(6-7-31-25)26(35-27)32-21-13-16(28)12-19(29)23(21)24(30)38/h4-7,12-15H,8-11H2,1-3H3,(H2,30,38)(H3,31,32,33,34,35)
InChIKeyFQMKFSBHRHOBPI-UHFFFAOYSA-N
XLogP4.36
TPSA124.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide with MolForge

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Related Compounds

2-fluoro-6-[[2-[2-methoxy-3-methyl-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 25218612
4-N-[2-(2,3-dihydroindol-1-yl)phenyl]-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581731
2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59441725
2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-methylbenzamide
CID 123429987
4-fluoro-2-[[2-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59441792
4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59441923
2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 44581728
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 67317088
2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123951088
4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155524460
2-fluoro-6-[[2-[[1-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59441999

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218616) is 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cc(F)cc(F)c2C(N)=O)c2cc[nH]c2n1.
What is the InChIKey of 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is FQMKFSBHRHOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-15(2)36-8-10-37(11-9-36)17-4-5-20(22(14-17)39-3)33-27-34-25-18(6-7-31-25)26(35-27)32-21-13-16(28)12-19(29)23(21)24(30)38/h4-7,12-15H,8-11H2,1-3H3,(H2,30,38)(H3,31,32,33,34,35).
What are the key properties of 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 536.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).