[1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid

C39H47N9O6 — CID 129017891

IUPAC[1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESCC(=O)c1c(NN(C)C(=O)OC(C)(C)C)nc(C)nc1-c1cc(C#Cc2ccc(-n3cnc(C)c3)cc2)nc(NC(=O)C(C)N(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C39H47N9O6/c1-23-20-47(22-40-23)30-16-13-27(14-17-30)12-15-29-18-28(19-31(43-29)44-35(50)24(2)48(36(51)52)21-38(5,6)7)33-32(25(3)49)34(42-26(4)41-33)45-46(11)37(53)54-39(8,9)10/h13-14,16-20,22,24H,21H2,1-11H3,(H,51,52)(H,41,42,45)(H,43,44,50)
InChIKeyNTOCOZSJIKDFBA-UHFFFAOYSA-N
MW737.86 g/mol
LogP6.49
Rot. Bonds9

About [1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid

[1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 129017891) has the molecular formula C39H47N9O6 and a molecular weight of 737.86 g/mol. Its IUPAC name is [1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
PubChem CID129017891
Molecular FormulaC39H47N9O6
Molecular Weight737.86 g/mol
Exact Mass737.36
IUPAC Name[1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESCC(=O)c1c(NN(C)C(=O)OC(C)(C)C)nc(C)nc1-c1cc(C#Cc2ccc(-n3cnc(C)c3)cc2)nc(NC(=O)C(C)N(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C39H47N9O6/c1-23-20-47(22-40-23)30-16-13-27(14-17-30)12-15-29-18-28(19-31(43-29)44-35(50)24(2)48(36(51)52)21-38(5,6)7)33-32(25(3)49)34(42-26(4)41-33)45-46(11)37(53)54-39(8,9)10/h13-14,16-20,22,24H,21H2,1-11H3,(H,51,52)(H,41,42,45)(H,43,44,50)
InChIKeyNTOCOZSJIKDFBA-UHFFFAOYSA-N
XLogP6.49
TPSA184.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.86
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid (CID 129017891) is [1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid is CC(=O)c1c(NN(C)C(=O)OC(C)(C)C)nc(C)nc1-c1cc(C#Cc2ccc(-n3cnc(C)c3)cc2)nc(NC(=O)C(C)N(CC(C)(C)C)C(=O)O)c1.
What is the InChIKey of [1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is NTOCOZSJIKDFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N9O6/c1-23-20-47(22-40-23)30-16-13-27(14-17-30)12-15-29-18-28(19-31(43-29)44-35(50)24(2)48(36(51)52)21-38(5,6)7)33-32(25(3)49)34(42-26(4)41-33)45-46(11)37(53)54-39(8,9)10/h13-14,16-20,22,24H,21H2,1-11H3,(H,51,52)(H,41,42,45)(H,43,44,50).
What are the key properties of [1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
[1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 737.86 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[5-acetyl-2-methyl-6-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidin-4-yl]-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 129017891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).