tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide

C119H142N24O12 — CID 158279991

IUPACtris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CC(C(=O)Nc5ccccc5N)C4)ccc3OCC)nc12
InChIInChI=1S/3C30H36N6O3.C29H34N6O3/c3*1-4-8-24-26-27(36(3)35-24)30(38)34-28(33-26)21-17-20(15-16-25(21)39-5-2)18-11-13-19(14-12-18)29(37)32-23-10-7-6-9-22(23)31;1-4-8-23-25-26(35(3)34-23)29(37)33-27(32-25)20-16-17(11-12-24(20)38-5-2)13-18-14-19(15-18)28(36)31-22-10-7-6-9-21(22)30/h3*6-7,9-10,15-19H,4-5,8,11-14,31H2,1-3H3,(H,32,37)(H,33,34,38);6-7,9-12,16,18-19H,4-5,8,13-15,30H2,1-3H3,(H,31,36)(H,32,33,37)
InChIKeyGKCBEPKXDCZTMV-UHFFFAOYSA-N
MW2100.60 g/mol
LogP19.97
Rot. Bonds33

About tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide

tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide (PubChem CID 158279991) has the molecular formula C119H142N24O12 and a molecular weight of 2100.60 g/mol. Its IUPAC name is tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Nametris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide
PubChem CID158279991
Molecular FormulaC119H142N24O12
Molecular Weight2100.60 g/mol
Exact Mass2099.12
IUPAC Nametris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CC(C(=O)Nc5ccccc5N)C4)ccc3OCC)nc12
InChIInChI=1S/3C30H36N6O3.C29H34N6O3/c3*1-4-8-24-26-27(36(3)35-24)30(38)34-28(33-26)21-17-20(15-16-25(21)39-5-2)18-11-13-19(14-12-18)29(37)32-23-10-7-6-9-22(23)31;1-4-8-23-25-26(35(3)34-23)29(37)33-27(32-25)20-16-17(11-12-24(20)38-5-2)13-18-14-19(15-18)28(36)31-22-10-7-6-9-21(22)30/h3*6-7,9-10,15-19H,4-5,8,11-14,31H2,1-3H3,(H,32,37)(H,33,34,38);6-7,9-12,16,18-19H,4-5,8,13-15,30H2,1-3H3,(H,31,36)(H,32,33,37)
InChIKeyGKCBEPKXDCZTMV-UHFFFAOYSA-N
XLogP19.97
TPSA511.68 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002100.60
LogP ≤ 519.97
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide (CID 158279991) is tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CC(C(=O)Nc5ccccc5N)C4)ccc3OCC)nc12.
What is the InChIKey of tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide?
The InChIKey is GKCBEPKXDCZTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H36N6O3.C29H34N6O3/c3*1-4-8-24-26-27(36(3)35-24)30(38)34-28(33-26)21-17-20(15-16-25(21)39-5-2)18-11-13-19(14-12-18)29(37)32-23-10-7-6-9-22(23)31;1-4-8-23-25-26(35(3)34-23)29(37)33-27(32-25)20-16-17(11-12-24(20)38-5-2)13-18-14-19(15-18)28(36)31-22-10-7-6-9-21(22)30/h3*6-7,9-10,15-19H,4-5,8,11-14,31H2,1-3H3,(H,32,37)(H,33,34,38);6-7,9-12,16,18-19H,4-5,8,13-15,30H2,1-3H3,(H,31,36)(H,32,33,37).
What are the key properties of tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide?
tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide has a molecular weight of 2100.60 g/mol, XLogP of 19.97, 33 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 158279991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).