methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate

C38H54N8O6 — CID 118427851

IUPACmethyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(CC(=O)OC(C)(C)C)CCN1Cc1cccc(Nc2nccc(-c3ccc(N(C)CCCN(C)C(=O)OC(C)(C)C)nc3)n2)c1
InChIInChI=1S/C38H54N8O6/c1-37(2,3)51-33(47)26-45-20-21-46(31(25-45)34(48)50-9)24-27-12-10-13-29(22-27)41-35-39-17-16-30(42-35)28-14-15-32(40-23-28)43(7)18-11-19-44(8)36(49)52-38(4,5)6/h10,12-17,22-23,31H,11,18-21,24-26H2,1-9H3,(H,39,41,42)
InChIKeyOKLQGYGFAODETF-UHFFFAOYSA-N
MW718.90 g/mol
LogP4.98
Rot. Bonds13

About methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate

methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate (PubChem CID 118427851) has the molecular formula C38H54N8O6 and a molecular weight of 718.90 g/mol. Its IUPAC name is methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate
PubChem CID118427851
Molecular FormulaC38H54N8O6
Molecular Weight718.90 g/mol
Exact Mass718.42
IUPAC Namemethyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(CC(=O)OC(C)(C)C)CCN1Cc1cccc(Nc2nccc(-c3ccc(N(C)CCCN(C)C(=O)OC(C)(C)C)nc3)n2)c1
InChIInChI=1S/C38H54N8O6/c1-37(2,3)51-33(47)26-45-20-21-46(31(25-45)34(48)50-9)24-27-12-10-13-29(22-27)41-35-39-17-16-30(42-35)28-14-15-32(40-23-28)43(7)18-11-19-44(8)36(49)52-38(4,5)6/h10,12-17,22-23,31H,11,18-21,24-26H2,1-9H3,(H,39,41,42)
InChIKeyOKLQGYGFAODETF-UHFFFAOYSA-N
XLogP4.98
TPSA142.56 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate?
The IUPAC name of methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate (CID 118427851) is methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate is COC(=O)C1CN(CC(=O)OC(C)(C)C)CCN1Cc1cccc(Nc2nccc(-c3ccc(N(C)CCCN(C)C(=O)OC(C)(C)C)nc3)n2)c1.
What is the InChIKey of methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate?
The InChIKey is OKLQGYGFAODETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N8O6/c1-37(2,3)51-33(47)26-45-20-21-46(31(25-45)34(48)50-9)24-27-12-10-13-29(22-27)41-35-39-17-16-30(42-35)28-14-15-32(40-23-28)43(7)18-11-19-44(8)36(49)52-38(4,5)6/h10,12-17,22-23,31H,11,18-21,24-26H2,1-9H3,(H,39,41,42).
What are the key properties of methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate?
methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate has a molecular weight of 718.90 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate is sourced from PubChem (CID 118427851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).