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

C42H41N9O4 — CID 141311157

IUPAC4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3ccc(-c4ccncc4)cc3)cn2)cc1
InChIInChI=1S/C42H41N9O4/c1-53-35-11-3-29(4-12-35)27-50(28-30-5-13-36(54-2)14-6-30)40-44-25-33(26-45-40)38-37-17-20-51(39(37)48-41(47-38)49-21-23-55-24-22-49)42(52)46-34-9-7-31(8-10-34)32-15-18-43-19-16-32/h3-16,18-19,25-26H,17,20-24,27-28H2,1-2H3,(H,46,52)
InChIKeyLIIROLUXSVELJB-UHFFFAOYSA-N
MW735.85 g/mol
LogP6.65
Rot. Bonds11

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

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 141311157) has the molecular formula C42H41N9O4 and a molecular weight of 735.85 g/mol. Its IUPAC name is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID141311157
Molecular FormulaC42H41N9O4
Molecular Weight735.85 g/mol
Exact Mass735.33
IUPAC Name4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3ccc(-c4ccncc4)cc3)cn2)cc1
InChIInChI=1S/C42H41N9O4/c1-53-35-11-3-29(4-12-35)27-50(28-30-5-13-36(54-2)14-6-30)40-44-25-33(26-45-40)38-37-17-20-51(39(37)48-41(47-38)49-21-23-55-24-22-49)42(52)46-34-9-7-31(8-10-34)32-15-18-43-19-16-32/h3-16,18-19,25-26H,17,20-24,27-28H2,1-2H3,(H,46,52)
InChIKeyLIIROLUXSVELJB-UHFFFAOYSA-N
XLogP6.65
TPSA130.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.85
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

4-Aminoquinazoline derivative, 6a
CID 50898518
4-[4-(3-Methoxyphenyl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 59244510
US10125144, Example 20
CID 118010835
1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732100
N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxamide
CID 68253350
7-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4257529
4-(1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 25032775
6-((4-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)phenoxy)methyl)-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25052748
6-((4-(1-acetylpiperidin-4-yl)phenoxy)methyl)-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44568307
5-[5-[(4-Methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine
CID 52917607
5-[4-[(4-Methoxyphenyl)methyl]-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine
CID 137633055
1-[4-[4-Amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(4-butylphenyl)urea
CID 137644378

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 141311157) is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-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]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3ccc(-c4ccncc4)cc3)cn2)cc1.
What is the InChIKey of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is LIIROLUXSVELJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N9O4/c1-53-35-11-3-29(4-12-35)27-50(28-30-5-13-36(54-2)14-6-30)40-44-25-33(26-45-40)38-37-17-20-51(39(37)48-41(47-38)49-21-23-55-24-22-49)42(52)46-34-9-7-31(8-10-34)32-15-18-43-19-16-32/h3-16,18-19,25-26H,17,20-24,27-28H2,1-2H3,(H,46,52).
What are the key properties of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 735.85 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-4-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 141311157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).