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

C28H43ClN6O2 — CID 178105163

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.CCCCC(=O)C1CCCc2c(-c3nc(Cl)c4c(C)nn(CC5CCCN5C)c4n3)noc21
InChIInChI=1S/C24H31ClN6O2.2C2H6/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;2*1-2/h15-16H,4-13H2,1-3H3;2*1-2H3
InChIKeyQPHVAZZNOWEOPN-UHFFFAOYSA-N
MW531.15 g/mol
LogP6.77
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 178105163) has the molecular formula C28H43ClN6O2 and a molecular weight of 531.15 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 CID178105163
Molecular FormulaC28H43ClN6O2
Molecular Weight531.15 g/mol
Exact Mass530.31
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.CCCCC(=O)C1CCCc2c(-c3nc(Cl)c4c(C)nn(CC5CCCN5C)c4n3)noc21
InChIInChI=1S/C24H31ClN6O2.2C2H6/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;2*1-2/h15-16H,4-13H2,1-3H3;2*1-2H3
InChIKeyQPHVAZZNOWEOPN-UHFFFAOYSA-N
XLogP6.77
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.15
LogP ≤ 56.77
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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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 178105163) 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.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 QPHVAZZNOWEOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2.2C2H6/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;2*1-2/h15-16H,4-13H2,1-3H3;2*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 531.15 g/mol, XLogP of 6.77, 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 178105163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).