methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate

C33H41N7O8 — CID 143846062

IUPACmethane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate
SMILESC.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)OC)n1.COC(=O)c1cccc(C(=O)O)n1
InChIInChI=1S/C24H30N6O4.C8H7NO4.CH4/c1-4-18-16(13-25-23(31)19-7-6-8-20(28-19)24(32)33-3)21(27-15-9-11-34-12-10-15)17-14-26-30(5-2)22(17)29-18;1-13-8(12)6-4-2-3-5(9-6)7(10)11;/h6-8,14-15H,4-5,9-13H2,1-3H3,(H,25,31)(H,27,29);2-4H,1H3,(H,10,11);1H4
InChIKeyRKDWQFURTRWECP-UHFFFAOYSA-N
MW663.73 g/mol
LogP3.92
Rot. Bonds10

About methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate

methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate (PubChem CID 143846062) has the molecular formula C33H41N7O8 and a molecular weight of 663.73 g/mol. Its IUPAC name is methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate
PubChem CID143846062
Molecular FormulaC33H41N7O8
Molecular Weight663.73 g/mol
Exact Mass663.30
IUPAC Namemethane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate
SMILESC.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)OC)n1.COC(=O)c1cccc(C(=O)O)n1
InChIInChI=1S/C24H30N6O4.C8H7NO4.CH4/c1-4-18-16(13-25-23(31)19-7-6-8-20(28-19)24(32)33-3)21(27-15-9-11-34-12-10-15)17-14-26-30(5-2)22(17)29-18;1-13-8(12)6-4-2-3-5(9-6)7(10)11;/h6-8,14-15H,4-5,9-13H2,1-3H3,(H,25,31)(H,27,29);2-4H,1H3,(H,10,11);1H4
InChIKeyRKDWQFURTRWECP-UHFFFAOYSA-N
XLogP3.92
TPSA196.75 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

US10759793, Example 79
CID 124125740
US10759793, Example 92
CID 134587603
2-(3-Ethyl-ureido)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid methyl ester
CID 44571954
(2S)-3-methyl-2-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoyl]amino]butanoic acid
CID 117728348
5-[8-morpholin-4-yl-2-[(E)-2-(5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylic acid
CID 117728355
4-[8-morpholin-4-yl-2-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728419
(2S)-3-methyl-2-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-3-yl]benzoyl]amino]butanoic acid
CID 117729803
5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylic acid
CID 121596873
US10759793, Example 38
CID 124125666
US10759793, Example 46
CID 124125668
US10640495, Example I-369
CID 135226373
Ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate
CID 46883540

Frequently Asked Questions

What is the IUPAC name of methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate (CID 143846062) is methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate is C.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)OC)n1.COC(=O)c1cccc(C(=O)O)n1.
What is the InChIKey of methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is RKDWQFURTRWECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4.C8H7NO4.CH4/c1-4-18-16(13-25-23(31)19-7-6-8-20(28-19)24(32)33-3)21(27-15-9-11-34-12-10-15)17-14-26-30(5-2)22(17)29-18;1-13-8(12)6-4-2-3-5(9-6)7(10)11;/h6-8,14-15H,4-5,9-13H2,1-3H3,(H,25,31)(H,27,29);2-4H,1H3,(H,10,11);1H4.
What are the key properties of methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate?
methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 663.73 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 143846062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).