tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine

C51H59N13O3 — CID 158355987

IUPACtert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine
SMILESCc1ccc2[nH]ncc2c1Cc1nccc2c(N3CCCCC3)ncnc12.Cc1ccc2c(cnn2C2CCCCO2)c1Cc1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
InChIInChI=1S/C30H37N7O3.C21H22N6/c1-20-8-9-25-23(18-34-37(25)26-7-5-6-16-39-26)22(20)17-24-27-21(10-11-31-24)28(33-19-32-27)35-12-14-36(15-13-35)29(38)40-30(2,3)4;1-14-5-6-18-17(12-25-26-18)16(14)11-19-20-15(7-8-22-19)21(24-13-23-20)27-9-3-2-4-10-27/h8-11,18-19,26H,5-7,12-17H2,1-4H3;5-8,12-13H,2-4,9-11H2,1H3,(H,25,26)
InChIKeyGSWQXAGYQMSCKX-UHFFFAOYSA-N
MW902.12 g/mol
LogP8.82
Rot. Bonds7

About tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine

tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 158355987) has the molecular formula C51H59N13O3 and a molecular weight of 902.12 g/mol. Its IUPAC name is tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Nametert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine
PubChem CID158355987
Molecular FormulaC51H59N13O3
Molecular Weight902.12 g/mol
Exact Mass901.49
IUPAC Nametert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine
SMILESCc1ccc2[nH]ncc2c1Cc1nccc2c(N3CCCCC3)ncnc12.Cc1ccc2c(cnn2C2CCCCO2)c1Cc1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
InChIInChI=1S/C30H37N7O3.C21H22N6/c1-20-8-9-25-23(18-34-37(25)26-7-5-6-16-39-26)22(20)17-24-27-21(10-11-31-24)28(33-19-32-27)35-12-14-36(15-13-35)29(38)40-30(2,3)4;1-14-5-6-18-17(12-25-26-18)16(14)11-19-20-15(7-8-22-19)21(24-13-23-20)27-9-3-2-4-10-27/h8-11,18-19,26H,5-7,12-17H2,1-4H3;5-8,12-13H,2-4,9-11H2,1H3,(H,25,26)
InChIKeyGSWQXAGYQMSCKX-UHFFFAOYSA-N
XLogP8.82
TPSA169.09 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.12
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine with MolForge

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Related Compounds

2-(1-{[2-(2h-Indazol-4-Yl)-4-(Morpholin-4-Yl)pyrido[3,2-D]pyrimidin-6-Yl]methyl}piperidin-4-Yl)propan-2-Ol
CID 53378156
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(2-phenylethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456201
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962
N-[1-(1-benzylimidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 57794685
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456078
Tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 57406219
1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134326381
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CID 137515466
1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388599
(3R)-4-[2-(1H-indol-4-yl)-6-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]-3-methylmorpholine
CID 168280194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine?
The IUPAC name of tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine (CID 158355987) is tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine?
The canonical SMILES for tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine is Cc1ccc2[nH]ncc2c1Cc1nccc2c(N3CCCCC3)ncnc12.Cc1ccc2c(cnn2C2CCCCO2)c1Cc1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.
What is the InChIKey of tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine?
The InChIKey is GSWQXAGYQMSCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3.C21H22N6/c1-20-8-9-25-23(18-34-37(25)26-7-5-6-16-39-26)22(20)17-24-27-21(10-11-31-24)28(33-19-32-27)35-12-14-36(15-13-35)29(38)40-30(2,3)4;1-14-5-6-18-17(12-25-26-18)16(14)11-19-20-15(7-8-22-19)21(24-13-23-20)27-9-3-2-4-10-27/h8-11,18-19,26H,5-7,12-17H2,1-4H3;5-8,12-13H,2-4,9-11H2,1H3,(H,25,26).
What are the key properties of tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine?
tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 902.12 g/mol, XLogP of 8.82, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;8-[(5-methyl-1H-indazol-4-yl)methyl]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 158355987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).