N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide

C36H34N10O2S — CID 129301511

IUPACN-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide
SMILESCCc1cc(NNC(=O)c2ccc(C)s2)nc(-c2cccc(-c3cc(CNc4cc(C)nc(-c5ccccn5)n4)cc(NC(C)=O)c3)n2)n1
InChIInChI=1S/C36H34N10O2S/c1-5-26-19-33(45-46-36(48)31-13-12-22(3)49-31)44-35(41-26)30-11-8-10-28(42-30)25-16-24(17-27(18-25)40-23(4)47)20-38-32-15-21(2)39-34(43-32)29-9-6-7-14-37-29/h6-19H,5,20H2,1-4H3,(H,40,47)(H,46,48)(H,38,39,43)(H,41,44,45)
InChIKeyUVRKWBCYDXEKTK-UHFFFAOYSA-N
MW670.80 g/mol
LogP6.63
Rot. Bonds11

About N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide

N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide (PubChem CID 129301511) has the molecular formula C36H34N10O2S and a molecular weight of 670.80 g/mol. Its IUPAC name is N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide
PubChem CID129301511
Molecular FormulaC36H34N10O2S
Molecular Weight670.80 g/mol
Exact Mass670.26
IUPAC NameN-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide
SMILESCCc1cc(NNC(=O)c2ccc(C)s2)nc(-c2cccc(-c3cc(CNc4cc(C)nc(-c5ccccn5)n4)cc(NC(C)=O)c3)n2)n1
InChIInChI=1S/C36H34N10O2S/c1-5-26-19-33(45-46-36(48)31-13-12-22(3)49-31)44-35(41-26)30-11-8-10-28(42-30)25-16-24(17-27(18-25)40-23(4)47)20-38-32-15-21(2)39-34(43-32)29-9-6-7-14-37-29/h6-19H,5,20H2,1-4H3,(H,40,47)(H,46,48)(H,38,39,43)(H,41,44,45)
InChIKeyUVRKWBCYDXEKTK-UHFFFAOYSA-N
XLogP6.63
TPSA159.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide (CID 129301511) is N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide is CCc1cc(NNC(=O)c2ccc(C)s2)nc(-c2cccc(-c3cc(CNc4cc(C)nc(-c5ccccn5)n4)cc(NC(C)=O)c3)n2)n1.
What is the InChIKey of N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide?
The InChIKey is UVRKWBCYDXEKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N10O2S/c1-5-26-19-33(45-46-36(48)31-13-12-22(3)49-31)44-35(41-26)30-11-8-10-28(42-30)25-16-24(17-27(18-25)40-23(4)47)20-38-32-15-21(2)39-34(43-32)29-9-6-7-14-37-29/h6-19H,5,20H2,1-4H3,(H,40,47)(H,46,48)(H,38,39,43)(H,41,44,45).
What are the key properties of N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide?
N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide has a molecular weight of 670.80 g/mol, XLogP of 6.63, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-ethyl-6-[2-(5-methylthiophene-2-carbonyl)hydrazinyl]pyrimidin-2-yl]-2-pyridinyl]-5-[[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]acetamide is sourced from PubChem (CID 129301511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).