1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone

C43H48FN9O4 — CID 67385896

IUPAC1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc(CN4CCN(C(C)=O)CC4)ccc3F)cn2)cc1
InChIInChI=1S/C43H48FN9O4/c1-30(54)50-18-16-49(17-19-50)27-33-8-13-38(44)39(24-33)53-15-14-37-40(47-43(48-41(37)53)51-20-22-57-23-21-51)34-25-45-42(46-26-34)52(28-31-4-9-35(55-2)10-5-31)29-32-6-11-36(56-3)12-7-32/h4-13,24-26H,14-23,27-29H2,1-3H3
InChIKeyKXSOIUVDTSAFMJ-UHFFFAOYSA-N
MW773.91 g/mol
LogP5.49
Rot. Bonds12

About 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 67385896) has the molecular formula C43H48FN9O4 and a molecular weight of 773.91 g/mol. Its IUPAC name is 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone
PubChem CID67385896
Molecular FormulaC43H48FN9O4
Molecular Weight773.91 g/mol
Exact Mass773.38
IUPAC Name1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc(CN4CCN(C(C)=O)CC4)ccc3F)cn2)cc1
InChIInChI=1S/C43H48FN9O4/c1-30(54)50-18-16-49(17-19-50)27-33-8-13-38(44)39(24-33)53-15-14-37-40(47-43(48-41(37)53)51-20-22-57-23-21-51)34-25-45-42(46-26-34)52(28-31-4-9-35(55-2)10-5-31)29-32-6-11-36(56-3)12-7-32/h4-13,24-26H,14-23,27-29H2,1-3H3
InChIKeyKXSOIUVDTSAFMJ-UHFFFAOYSA-N
XLogP5.49
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.91
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone (CID 67385896) is 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc(CN4CCN(C(C)=O)CC4)ccc3F)cn2)cc1.
What is the InChIKey of 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is KXSOIUVDTSAFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48FN9O4/c1-30(54)50-18-16-49(17-19-50)27-33-8-13-38(44)39(24-33)53-15-14-37-40(47-43(48-41(37)53)51-20-22-57-23-21-51)34-25-45-42(46-26-34)52(28-31-4-9-35(55-2)10-5-31)29-32-6-11-36(56-3)12-7-32/h4-13,24-26H,14-23,27-29H2,1-3H3.
What are the key properties of 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 773.91 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67385896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).