4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide

C42H46F2N10O4 — CID 67386357

IUPAC4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3c(F)cc(N4CCN(C)CC4)cc3F)cn2)cc1
InChIInChI=1S/C42H46F2N10O4/c1-50-14-16-51(17-15-50)31-22-35(43)38(36(44)23-31)48-42(55)54-13-12-34-37(47-41(49-39(34)54)52-18-20-58-21-19-52)30-24-45-40(46-25-30)53(26-28-4-8-32(56-2)9-5-28)27-29-6-10-33(57-3)11-7-29/h4-11,22-25H,12-21,26-27H2,1-3H3,(H,48,55)
InChIKeyATPWIRSCKLLFGA-UHFFFAOYSA-N
MW792.89 g/mol
LogP5.62
Rot. Bonds11

About 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 67386357) has the molecular formula C42H46F2N10O4 and a molecular weight of 792.89 g/mol. Its IUPAC name is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID67386357
Molecular FormulaC42H46F2N10O4
Molecular Weight792.89 g/mol
Exact Mass792.37
IUPAC Name4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3c(F)cc(N4CCN(C)CC4)cc3F)cn2)cc1
InChIInChI=1S/C42H46F2N10O4/c1-50-14-16-51(17-15-50)31-22-35(43)38(36(44)23-31)48-42(55)54-13-12-34-37(47-41(49-39(34)54)52-18-20-58-21-19-52)30-24-45-40(46-25-30)53(26-28-4-8-32(56-2)9-5-28)27-29-6-10-33(57-3)11-7-29/h4-11,22-25H,12-21,26-27H2,1-3H3,(H,48,55)
InChIKeyATPWIRSCKLLFGA-UHFFFAOYSA-N
XLogP5.62
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.89
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 67386357) is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3c(F)cc(N4CCN(C)CC4)cc3F)cn2)cc1.
What is the InChIKey of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is ATPWIRSCKLLFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N10O4/c1-50-14-16-51(17-15-50)31-22-35(43)38(36(44)23-31)48-42(55)54-13-12-34-37(47-41(49-39(34)54)52-18-20-58-21-19-52)30-24-45-40(46-25-30)53(26-28-4-8-32(56-2)9-5-28)27-29-6-10-33(57-3)11-7-29/h4-11,22-25H,12-21,26-27H2,1-3H3,(H,48,55).
What are the key properties of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 792.89 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[2,6-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67386357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).