1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane

C30H49ClN6O2 — CID 178104956

IUPAC1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane
SMILESCC.CC.CC.CCCCC(=O)C1CCCc2c(-c3nc(Cl)c4c(C)nn(CC5CCCN5C)c4n3)noc21
InChIInChI=1S/C24H31ClN6O2.3C2H6/c1-4-5-11-18(32)16-9-6-10-17-20(29-33-21(16)17)23-26-22(25)19-14(2)28-31(24(19)27-23)13-15-8-7-12-30(15)3;3*1-2/h15-16H,4-13H2,1-3H3;3*1-2H3
InChIKeyMCJPEQBPGIQVPR-UHFFFAOYSA-N
MW561.22 g/mol
LogP7.80
Rot. Bonds7

About 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane

1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane (PubChem CID 178104956) has the molecular formula C30H49ClN6O2 and a molecular weight of 561.22 g/mol. Its IUPAC name is 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane.

Molecular Properties

Compound Name1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane
PubChem CID178104956
Molecular FormulaC30H49ClN6O2
Molecular Weight561.22 g/mol
Exact Mass560.36
IUPAC Name1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane
SMILESCC.CC.CC.CCCCC(=O)C1CCCc2c(-c3nc(Cl)c4c(C)nn(CC5CCCN5C)c4n3)noc21
InChIInChI=1S/C24H31ClN6O2.3C2H6/c1-4-5-11-18(32)16-9-6-10-17-20(29-33-21(16)17)23-26-22(25)19-14(2)28-31(24(19)27-23)13-15-8-7-12-30(15)3;3*1-2/h15-16H,4-13H2,1-3H3;3*1-2H3
InChIKeyMCJPEQBPGIQVPR-UHFFFAOYSA-N
XLogP7.80
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.22
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane with MolForge

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Related Compounds

(7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 178104647
1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane
CID 178104803
(7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 178104856
(7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 178104870
1-[3-[4-Chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane
CID 178104883
ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 178104921
1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one
CID 178104981
1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile
CID 178105003
1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 178105013
CID 178105015
CID 178105015
1-[4-chloro-6-(4,5-dipropyl-1,2-oxazol-3-yl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]-N-methyl-N-propylpropan-2-amine;ethane
CID 178105050
ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one
CID 178105107

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane?
The IUPAC name of 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane (CID 178104956) is 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane.
What is the SMILES notation for 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane?
The canonical SMILES for 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane is CC.CC.CC.CCCCC(=O)C1CCCc2c(-c3nc(Cl)c4c(C)nn(CC5CCCN5C)c4n3)noc21.
What is the InChIKey of 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane?
The InChIKey is MCJPEQBPGIQVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2.3C2H6/c1-4-5-11-18(32)16-9-6-10-17-20(29-33-21(16)17)23-26-22(25)19-14(2)28-31(24(19)27-23)13-15-8-7-12-30(15)3;3*1-2/h15-16H,4-13H2,1-3H3;3*1-2H3.
What are the key properties of 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane?
1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane has a molecular weight of 561.22 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane is sourced from PubChem (CID 178104956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).