ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate

C41H44N8O6 — CID 141311154

IUPACethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCc2c(-c3ccc(-c4ccc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)nc4)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C41H44N8O6/c1-4-55-37(50)25-44-41(51)49-18-17-34-38(45-40(46-39(34)49)47-19-21-54-22-20-47)31-9-15-35(42-24-31)30-10-16-36(43-23-30)48(26-28-5-11-32(52-2)12-6-28)27-29-7-13-33(53-3)14-8-29/h5-16,23-24H,4,17-22,25-27H2,1-3H3,(H,44,51)
InChIKeyRHVVZXCYMGLZBQ-UHFFFAOYSA-N
MW744.85 g/mol
LogP5.30
Rot. Bonds13

About ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate

ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate (PubChem CID 141311154) has the molecular formula C41H44N8O6 and a molecular weight of 744.85 g/mol. Its IUPAC name is ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate
PubChem CID141311154
Molecular FormulaC41H44N8O6
Molecular Weight744.85 g/mol
Exact Mass744.34
IUPAC Nameethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCc2c(-c3ccc(-c4ccc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)nc4)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C41H44N8O6/c1-4-55-37(50)25-44-41(51)49-18-17-34-38(45-40(46-39(34)49)47-19-21-54-22-20-47)31-9-15-35(42-24-31)30-10-16-36(43-23-30)48(26-28-5-11-32(52-2)12-6-28)27-29-7-13-33(53-3)14-8-29/h5-16,23-24H,4,17-22,25-27H2,1-3H3,(H,44,51)
InChIKeyRHVVZXCYMGLZBQ-UHFFFAOYSA-N
XLogP5.30
TPSA144.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

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
US10202371, Example 2
CID 90124010
2-(4-Ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 119098981
6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702396
6-amino-2-butoxy-9-((6-(4-(((2-methoxyethyl)amino)methyl)phenoxy)pyridin-3-yl)methyl)-9H-purin-8-ol
CID 154702397
6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702421
2-(2-Isopropylphenyl)-7-methyl-9-(4-(pyridin-2-
CID 129140173
6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 154702398
6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702417

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate (CID 141311154) is ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCc2c(-c3ccc(-c4ccc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)nc4)nc3)nc(N3CCOCC3)nc21.
What is the InChIKey of ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate?
The InChIKey is RHVVZXCYMGLZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N8O6/c1-4-55-37(50)25-44-41(51)49-18-17-34-38(45-40(46-39(34)49)47-19-21-54-22-20-47)31-9-15-35(42-24-31)30-10-16-36(43-23-30)48(26-28-5-11-32(52-2)12-6-28)27-29-7-13-33(53-3)14-8-29/h5-16,23-24H,4,17-22,25-27H2,1-3H3,(H,44,51).
What are the key properties of ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate?
ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate has a molecular weight of 744.85 g/mol, XLogP of 5.30, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-3-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetate is sourced from PubChem (CID 141311154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).