[(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate

C34H44N10O2 — CID 134531117

IUPAC[(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate
SMILESCC(C(=O)OC[C@H]1CCCN1)N1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)C[C@H]4C)n2)CC1
InChIInChI=1S/C34H44N10O2/c1-23-20-28-30(32(41(3)39-28)25-8-5-4-6-9-25)31-27(23)21-36-34(38-31)37-29-11-13-44(40-29)19-16-42-14-17-43(18-15-42)24(2)33(45)46-22-26-10-7-12-35-26/h4-6,8-9,11,13,21,23-24,26,35H,7,10,12,14-20,22H2,1-3H3,(H,36,37,38,40)/t23-,24?,26-/m1/s1
InChIKeySJODDHJVGGUNSL-SKWHODKYSA-N
MW624.79 g/mol
LogP3.45
Rot. Bonds10

About [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate

[(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate (PubChem CID 134531117) has the molecular formula C34H44N10O2 and a molecular weight of 624.79 g/mol. Its IUPAC name is [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Name[(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate
PubChem CID134531117
Molecular FormulaC34H44N10O2
Molecular Weight624.79 g/mol
Exact Mass624.36
IUPAC Name[(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate
SMILESCC(C(=O)OC[C@H]1CCCN1)N1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)C[C@H]4C)n2)CC1
InChIInChI=1S/C34H44N10O2/c1-23-20-28-30(32(41(3)39-28)25-8-5-4-6-9-25)31-27(23)21-36-34(38-31)37-29-11-13-44(40-29)19-16-42-14-17-43(18-15-42)24(2)33(45)46-22-26-10-7-12-35-26/h4-6,8-9,11,13,21,23-24,26,35H,7,10,12,14-20,22H2,1-3H3,(H,36,37,38,40)/t23-,24?,26-/m1/s1
InChIKeySJODDHJVGGUNSL-SKWHODKYSA-N
XLogP3.45
TPSA118.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate?
The IUPAC name of [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate (CID 134531117) is [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate.
What is the SMILES notation for [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate?
The canonical SMILES for [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate is CC(C(=O)OC[C@H]1CCCN1)N1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)C[C@H]4C)n2)CC1.
What is the InChIKey of [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate?
The InChIKey is SJODDHJVGGUNSL-SKWHODKYSA-N. The full InChI is InChI=1S/C34H44N10O2/c1-23-20-28-30(32(41(3)39-28)25-8-5-4-6-9-25)31-27(23)21-36-34(38-31)37-29-11-13-44(40-29)19-16-42-14-17-43(18-15-42)24(2)33(45)46-22-26-10-7-12-35-26/h4-6,8-9,11,13,21,23-24,26,35H,7,10,12,14-20,22H2,1-3H3,(H,36,37,38,40)/t23-,24?,26-/m1/s1.
What are the key properties of [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate?
[(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate has a molecular weight of 624.79 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 134531117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).