4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

C24H25FN7O3+ — CID 123531832

IUPAC4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2[nH+]1
InChIInChI=1S/C24H24FN7O3/c1-34-20-13-15(32-8-10-35-11-9-32)3-5-18(20)29-24-30-22-17(6-7-27-22)23(31-24)28-19-12-14(25)2-4-16(19)21(26)33/h2-7,12-13H,8-11H2,1H3,(H2,26,33)(H3,27,28,29,30,31)/p+1
InChIKeyZUAFVNZJLXRJRZ-UHFFFAOYSA-O
MW478.51 g/mol
LogP2.95
Rot. Bonds7

About 4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (PubChem CID 123531832) has the molecular formula C24H25FN7O3+ and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
PubChem CID123531832
Molecular FormulaC24H25FN7O3+
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2[nH+]1
InChIInChI=1S/C24H24FN7O3/c1-34-20-13-15(32-8-10-35-11-9-32)3-5-18(20)29-24-30-22-17(6-7-27-22)23(31-24)28-19-12-14(25)2-4-16(19)21(26)33/h2-7,12-13H,8-11H2,1H3,(H2,26,33)(H3,27,28,29,30,31)/p+1
InChIKeyZUAFVNZJLXRJRZ-UHFFFAOYSA-O
XLogP2.95
TPSA131.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123951088
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
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-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-[(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-[[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
4-methyl-2-[[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 123431384
6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide
CID 123677321
4-[(5-fluoro-2-methoxyphenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 46218981
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The IUPAC name of 4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (CID 123531832) is 4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.
What is the SMILES notation for 4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The canonical SMILES for 4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2[nH+]1.
What is the InChIKey of 4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The InChIKey is ZUAFVNZJLXRJRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24FN7O3/c1-34-20-13-15(32-8-10-35-11-9-32)3-5-18(20)29-24-30-22-17(6-7-27-22)23(31-24)28-19-12-14(25)2-4-16(19)21(26)33/h2-7,12-13H,8-11H2,1H3,(H2,26,33)(H3,27,28,29,30,31)/p+1.
What are the key properties of 4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide has a molecular weight of 478.51 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is sourced from PubChem (CID 123531832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).