5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide

C28H38ClN5O2 — CID 158394729

IUPAC5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2c(C)nc3n(c2=O)CC(C)=C3)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C28H38ClN5O2/c1-7-33(22-10-8-21(9-11-22)32(5)6)25-14-20(29)13-23(18(25)3)27(35)30-15-24-19(4)31-26-12-17(2)16-34(26)28(24)36/h12-14,21-22H,7-11,15-16H2,1-6H3,(H,30,35)
InChIKeyGXKCINQPZUKPRP-UHFFFAOYSA-N
MW512.10 g/mol
LogP4.56
Rot. Bonds7

About 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide

5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide (PubChem CID 158394729) has the molecular formula C28H38ClN5O2 and a molecular weight of 512.10 g/mol. Its IUPAC name is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide
PubChem CID158394729
Molecular FormulaC28H38ClN5O2
Molecular Weight512.10 g/mol
Exact Mass511.27
IUPAC Name5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2c(C)nc3n(c2=O)CC(C)=C3)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C28H38ClN5O2/c1-7-33(22-10-8-21(9-11-22)32(5)6)25-14-20(29)13-23(18(25)3)27(35)30-15-24-19(4)31-26-12-17(2)16-34(26)28(24)36/h12-14,21-22H,7-11,15-16H2,1-6H3,(H,30,35)
InChIKeyGXKCINQPZUKPRP-UHFFFAOYSA-N
XLogP4.56
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.10
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide (CID 158394729) is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide is CCN(c1cc(Cl)cc(C(=O)NCc2c(C)nc3n(c2=O)CC(C)=C3)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide?
The InChIKey is GXKCINQPZUKPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O2/c1-7-33(22-10-8-21(9-11-22)32(5)6)25-14-20(29)13-23(18(25)3)27(35)30-15-24-19(4)31-26-12-17(2)16-34(26)28(24)36/h12-14,21-22H,7-11,15-16H2,1-6H3,(H,30,35).
What are the key properties of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide?
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 512.10 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 158394729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).