6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide

C44H36N12O3 — CID 123841973

IUPAC6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2c(C)nc3c(C4CC4c4c[nH]c5ncnc(-c6ccc7c(C(=O)Nc8cccnc8)c[nH]c7c6)c45)cc(-c4ccnc(N)n4)cn23)c1
InChIInChI=1S/C44H36N12O3/c1-23-39(43(58)50-17-24-5-3-7-28(13-24)59-2)56-21-26(35-10-12-47-44(45)55-35)14-32(41(56)53-23)30-16-31(30)33-19-49-40-37(33)38(51-22-52-40)25-8-9-29-34(20-48-36(29)15-25)42(57)54-27-6-4-11-46-18-27/h3-15,18-22,30-31,48H,16-17H2,1-2H3,(H,50,58)(H,54,57)(H2,45,47,55)(H,49,51,52)
InChIKeyOEPYIDOTBORYJN-UHFFFAOYSA-N
MW780.85 g/mol
LogP6.96
Rot. Bonds10

About 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide

6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 123841973) has the molecular formula C44H36N12O3 and a molecular weight of 780.85 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID123841973
Molecular FormulaC44H36N12O3
Molecular Weight780.85 g/mol
Exact Mass780.30
IUPAC Name6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2c(C)nc3c(C4CC4c4c[nH]c5ncnc(-c6ccc7c(C(=O)Nc8cccnc8)c[nH]c7c6)c45)cc(-c4ccnc(N)n4)cn23)c1
InChIInChI=1S/C44H36N12O3/c1-23-39(43(58)50-17-24-5-3-7-28(13-24)59-2)56-21-26(35-10-12-47-44(45)55-35)14-32(41(56)53-23)30-16-31(30)33-19-49-40-37(33)38(51-22-52-40)25-8-9-29-34(20-48-36(29)15-25)42(57)54-27-6-4-11-46-18-27/h3-15,18-22,30-31,48H,16-17H2,1-2H3,(H,50,58)(H,54,57)(H2,45,47,55)(H,49,51,52)
InChIKeyOEPYIDOTBORYJN-UHFFFAOYSA-N
XLogP6.96
TPSA206.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 56.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide with MolForge

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Related Compounds

8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide
CID 11569774
3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide
CID 44533867
3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 44533868
(5-methoxy-2-methyl-1H-indol-3-yl)-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 156020058
2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 166634509
(6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600814
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-methoxybenzamide
CID 76902756
2-(5-methoxy-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683642
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683681
2-(5-methoxyindol-1-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683811
5-[4-[4-[5-[3-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methyl-pyridine-2-carboxamide
CID 118356315
(R)-(3-aminopiperidin-1-yl)(2-(6-fluoro-1-(3-methoxybenzyl)-1H-indol-2-yl)-3-methylimidazo[1,2-a]pyridin-7-yl)methanone
CID 138578933

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 123841973) is 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide is COc1cccc(CNC(=O)c2c(C)nc3c(C4CC4c4c[nH]c5ncnc(-c6ccc7c(C(=O)Nc8cccnc8)c[nH]c7c6)c45)cc(-c4ccnc(N)n4)cn23)c1.
What is the InChIKey of 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is OEPYIDOTBORYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N12O3/c1-23-39(43(58)50-17-24-5-3-7-28(13-24)59-2)56-21-26(35-10-12-47-44(45)55-35)14-32(41(56)53-23)30-16-31(30)33-19-49-40-37(33)38(51-22-52-40)25-8-9-29-34(20-48-36(29)15-25)42(57)54-27-6-4-11-46-18-27/h3-15,18-22,30-31,48H,16-17H2,1-2H3,(H,50,58)(H,54,57)(H2,45,47,55)(H,49,51,52).
What are the key properties of 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide?
6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 780.85 g/mol, XLogP of 6.96, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-8-[2-[4-[3-(pyridin-3-ylcarbamoyl)-1H-indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclopropyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 123841973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).