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

C28H35N8O2+ — CID 123429987

IUPAC2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-methylbenzamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(C)c2C(N)=O)c2cc[nH]c2[nH+]1
InChIInChI=1S/C28H34N8O2/c1-17(2)35-12-14-36(15-13-35)19-8-9-21(23(16-19)38-4)32-28-33-26-20(10-11-30-26)27(34-28)31-22-7-5-6-18(3)24(22)25(29)37/h5-11,16-17H,12-15H2,1-4H3,(H2,29,37)(H3,30,31,32,33,34)/p+1
InChIKeyLEXKGGUKDFPCSP-UHFFFAOYSA-O
MW515.64 g/mol
LogP3.81
Rot. Bonds8

About 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

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 (PubChem CID 123429987) has the molecular formula C28H35N8O2+ and a molecular weight of 515.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-methylbenzamide
PubChem CID123429987
Molecular FormulaC28H35N8O2+
Molecular Weight515.64 g/mol
Exact Mass515.29
IUPAC Name2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-methylbenzamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(C)c2C(N)=O)c2cc[nH]c2[nH+]1
InChIInChI=1S/C28H34N8O2/c1-17(2)35-12-14-36(15-13-35)19-8-9-21(23(16-19)38-4)32-28-33-26-20(10-11-30-26)27(34-28)31-22-7-5-6-18(3)24(22)25(29)37/h5-11,16-17H,12-15H2,1-4H3,(H2,29,37)(H3,30,31,32,33,34)/p+1
InChIKeyLEXKGGUKDFPCSP-UHFFFAOYSA-O
XLogP3.81
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123531832
2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123784950
2-fluoro-6-[[2-[[5-methoxy-1-(2-pyrrolidin-1-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123362151
2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123348985
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
2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123242724
2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide
CID 123666462
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-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide
CID 123924017
2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 123696371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(C)c2C(N)=O)c2cc[nH]c2[nH+]1.
What is the InChIKey of 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?
The InChIKey is LEXKGGUKDFPCSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N8O2/c1-17(2)35-12-14-36(15-13-35)19-8-9-21(23(16-19)38-4)32-28-33-26-20(10-11-30-26)27(34-28)31-22-7-5-6-18(3)24(22)25(29)37/h5-11,16-17H,12-15H2,1-4H3,(H2,29,37)(H3,30,31,32,33,34)/p+1.
What are the key properties of 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?
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 has a molecular weight of 515.64 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123429987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).