2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine

C50H54N12O2 — CID 123752312

IUPAC2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc2ccccc2nc1-c1cc2nc(N3CCCC3C3CC(Nc4cc(N5CCCC5)nc5cc(-c6cc(C)c7ccccc7n6)nn45)CCO3)cc(NC3CCOCC3)n2n1
InChIInChI=1S/C50H54N12O2/c1-31-25-39(53-38-13-6-4-11-36(31)38)40-27-46-55-44(59-18-7-8-19-59)29-48(61(46)57-40)52-35-17-23-64-43(26-35)42-14-9-20-60(42)45-30-49(51-34-15-21-63-22-16-34)62-47(56-45)28-41(58-62)50-32(2)24-33-10-3-5-12-37(33)54-50/h3-6,10-13,24-25,27-30,34-35,42-43,51-52H,7-9,14-23,26H2,1-2H3
InChIKeyDATMLLREXJYLSW-UHFFFAOYSA-N
MW855.06 g/mol
LogP8.64
Rot. Bonds9

About 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine

2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 123752312) has the molecular formula C50H54N12O2 and a molecular weight of 855.06 g/mol. Its IUPAC name is 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID123752312
Molecular FormulaC50H54N12O2
Molecular Weight855.06 g/mol
Exact Mass854.45
IUPAC Name2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc2ccccc2nc1-c1cc2nc(N3CCCC3C3CC(Nc4cc(N5CCCC5)nc5cc(-c6cc(C)c7ccccc7n6)nn45)CCO3)cc(NC3CCOCC3)n2n1
InChIInChI=1S/C50H54N12O2/c1-31-25-39(53-38-13-6-4-11-36(31)38)40-27-46-55-44(59-18-7-8-19-59)29-48(61(46)57-40)52-35-17-23-64-43(26-35)42-14-9-20-60(42)45-30-49(51-34-15-21-63-22-16-34)62-47(56-45)28-41(58-62)50-32(2)24-33-10-3-5-12-37(33)54-50/h3-6,10-13,24-25,27-30,34-35,42-43,51-52H,7-9,14-23,26H2,1-2H3
InChIKeyDATMLLREXJYLSW-UHFFFAOYSA-N
XLogP8.64
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.06
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71099844
5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71099846
7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[3-[2-methyl-1-[[7-(3-methylquinoxalin-2-yl)-2-[2-[4-[[7-(3-methylquinoxalin-2-yl)-2-pyrrolidin-1-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]oxan-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propan-2-yl]oxypyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 144537030
N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 144537042
CID 157262169
CID 157262169
N,N-dimethyl-N'-[2-methyl-6-morpholin-4-yl-3-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[1,2-b]pyridazin-8-yl]methanimidamide;2-methyl-6-morpholin-4-yl-3-N-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3,8-diamine
CID 159148683
(5R)-2-[[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-5-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 164095884
(2S,6R)-2-[[4-[7-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)quinolin-2-yl]morpholin-2-yl]methyl]-6-methyl-4-[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyridazin-3-yl]morpholine
CID 169924674
N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 168458938
2-[2-(2-methylbenzimidazol-1-yl)ethyl]-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 20880408
(1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 66878287
2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 69932110

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 123752312) is 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine is Cc1cc2ccccc2nc1-c1cc2nc(N3CCCC3C3CC(Nc4cc(N5CCCC5)nc5cc(-c6cc(C)c7ccccc7n6)nn45)CCO3)cc(NC3CCOCC3)n2n1.
What is the InChIKey of 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is DATMLLREXJYLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N12O2/c1-31-25-39(53-38-13-6-4-11-36(31)38)40-27-46-55-44(59-18-7-8-19-59)29-48(61(46)57-40)52-35-17-23-64-43(26-35)42-14-9-20-60(42)45-30-49(51-34-15-21-63-22-16-34)62-47(56-45)28-41(58-62)50-32(2)24-33-10-3-5-12-37(33)54-50/h3-6,10-13,24-25,27-30,34-35,42-43,51-52H,7-9,14-23,26H2,1-2H3.
What are the key properties of 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine?
2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 855.06 g/mol, XLogP of 8.64, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylquinolin-2-yl)-N-[2-[1-[2-(3-methylquinolin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]oxan-4-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 123752312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).