2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide

C31H41N5O4S — CID 175402205

IUPAC2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide
SMILESCc1nc(CC(=O)NC2(C)CCOC2)c(C2OCCCO2)c(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)n1
InChIInChI=1S/C31H41N5O4S/c1-20(25-11-12-26(41-25)23-10-7-6-9-22(23)18-36(4)5)32-29-28(30-39-14-8-15-40-30)24(33-21(2)34-29)17-27(37)35-31(3)13-16-38-19-31/h6-7,9-12,20,30H,8,13-19H2,1-5H3,(H,35,37)(H,32,33,34)
InChIKeyGYVLXWHXHSWJES-UHFFFAOYSA-N
MW579.77 g/mol
LogP5.02
Rot. Bonds10

About 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide

2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide (PubChem CID 175402205) has the molecular formula C31H41N5O4S and a molecular weight of 579.77 g/mol. Its IUPAC name is 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide
PubChem CID175402205
Molecular FormulaC31H41N5O4S
Molecular Weight579.77 g/mol
Exact Mass579.29
IUPAC Name2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide
SMILESCc1nc(CC(=O)NC2(C)CCOC2)c(C2OCCCO2)c(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)n1
InChIInChI=1S/C31H41N5O4S/c1-20(25-11-12-26(41-25)23-10-7-6-9-22(23)18-36(4)5)32-29-28(30-39-14-8-15-40-30)24(33-21(2)34-29)17-27(37)35-31(3)13-16-38-19-31/h6-7,9-12,20,30H,8,13-19H2,1-5H3,(H,35,37)(H,32,33,34)
InChIKeyGYVLXWHXHSWJES-UHFFFAOYSA-N
XLogP5.02
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide?
The IUPAC name of 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide (CID 175402205) is 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide.
What is the SMILES notation for 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide?
The canonical SMILES for 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide is Cc1nc(CC(=O)NC2(C)CCOC2)c(C2OCCCO2)c(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)n1.
What is the InChIKey of 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide?
The InChIKey is GYVLXWHXHSWJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4S/c1-20(25-11-12-26(41-25)23-10-7-6-9-22(23)18-36(4)5)32-29-28(30-39-14-8-15-40-30)24(33-21(2)34-29)17-27(37)35-31(3)13-16-38-19-31/h6-7,9-12,20,30H,8,13-19H2,1-5H3,(H,35,37)(H,32,33,34).
What are the key properties of 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide?
2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide has a molecular weight of 579.77 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-methyloxolan-3-yl)acetamide is sourced from PubChem (CID 175402205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).