5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one

C36H38N12O3 — CID 166008386

IUPAC5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one
SMILESCC(=O)CCCN1CCN(c2ncc(C(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)cn2)CC1
InChIInChI=1S/C36H38N12O3/c1-22(49)3-2-9-45-11-13-46(14-12-45)36-39-17-27(18-40-36)34(50)47-10-8-24-15-23(4-5-26(24)20-47)19-48-33-30(32(37)41-21-42-33)31(44-48)25-6-7-29-28(16-25)43-35(38)51-29/h4-7,15-18,21H,2-3,8-14,19-20H2,1H3,(H2,38,43)(H2,37,41,42)
InChIKeyKRDZNRYSSABJSV-UHFFFAOYSA-N
MW686.78 g/mol
LogP3.33
Rot. Bonds9

About 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one

5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one (PubChem CID 166008386) has the molecular formula C36H38N12O3 and a molecular weight of 686.78 g/mol. Its IUPAC name is 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one.

Molecular Properties

Compound Name5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one
PubChem CID166008386
Molecular FormulaC36H38N12O3
Molecular Weight686.78 g/mol
Exact Mass686.32
IUPAC Name5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one
SMILESCC(=O)CCCN1CCN(c2ncc(C(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)cn2)CC1
InChIInChI=1S/C36H38N12O3/c1-22(49)3-2-9-45-11-13-46(14-12-45)36-39-17-27(18-40-36)34(50)47-10-8-24-15-23(4-5-26(24)20-47)19-48-33-30(32(37)41-21-42-33)31(44-48)25-6-7-29-28(16-25)43-35(38)51-29/h4-7,15-18,21H,2-3,8-14,19-20H2,1H3,(H2,38,43)(H2,37,41,42)
InChIKeyKRDZNRYSSABJSV-UHFFFAOYSA-N
XLogP3.33
TPSA191.31 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one?
The IUPAC name of 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one (CID 166008386) is 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one.
What is the SMILES notation for 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one?
The canonical SMILES for 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one is CC(=O)CCCN1CCN(c2ncc(C(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)cn2)CC1.
What is the InChIKey of 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one?
The InChIKey is KRDZNRYSSABJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N12O3/c1-22(49)3-2-9-45-11-13-46(14-12-45)36-39-17-27(18-40-36)34(50)47-10-8-24-15-23(4-5-26(24)20-47)19-48-33-30(32(37)41-21-42-33)31(44-48)25-6-7-29-28(16-25)43-35(38)51-29/h4-7,15-18,21H,2-3,8-14,19-20H2,1H3,(H2,38,43)(H2,37,41,42).
What are the key properties of 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one?
5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one has a molecular weight of 686.78 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one is sourced from PubChem (CID 166008386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).