N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide

C23H27N5O4S — CID 71584418

IUPACN,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide
SMILESCN(C)C(=O)c1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIInChI=1S/C23H27N5O4S/c1-27(2)22(29)15-12-17(16-4-7-24-18(16)13-15)21-25-19(23(5-6-23)33(3,30)31)14-20(26-21)28-8-10-32-11-9-28/h4,7,12-14,24H,5-6,8-11H2,1-3H3
InChIKeyBFDPMSKSQADYCT-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.20
Rot. Bonds5

About N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide

N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide (PubChem CID 71584418) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide
PubChem CID71584418
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC NameN,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide
SMILESCN(C)C(=O)c1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIInChI=1S/C23H27N5O4S/c1-27(2)22(29)15-12-17(16-4-7-24-18(16)13-15)21-25-19(23(5-6-23)33(3,30)31)14-20(26-21)28-8-10-32-11-9-28/h4,7,12-14,24H,5-6,8-11H2,1-3H3
InChIKeyBFDPMSKSQADYCT-UHFFFAOYSA-N
XLogP2.20
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide?
The IUPAC name of N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide (CID 71584418) is N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide is CN(C)C(=O)c1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1.
What is the InChIKey of N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide?
The InChIKey is BFDPMSKSQADYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-27(2)22(29)15-12-17(16-4-7-24-18(16)13-15)21-25-19(23(5-6-23)33(3,30)31)14-20(26-21)28-8-10-32-11-9-28/h4,7,12-14,24H,5-6,8-11H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide?
N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide is sourced from PubChem (CID 71584418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).