4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C20H24F3N5O2S — CID 44562852

IUPAC4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O2S/c1-28(2)16-5-3-4-15(16)26-18-14(20(21,22)23)11-24-19(27-18)25-13-6-7-17-12(10-13)8-9-31(17,29)30/h6-7,10-11,15-16H,3-5,8-9H2,1-2H3,(H2,24,25,26,27)/t15-,16-/m1/s1
InChIKeyBBZHHJCMVZXOQN-HZPDHXFCSA-N
MW455.51 g/mol
LogP3.46
Rot. Bonds5

About 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 44562852) has the molecular formula C20H24F3N5O2S and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID44562852
Molecular FormulaC20H24F3N5O2S
Molecular Weight455.51 g/mol
Exact Mass455.16
IUPAC Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O2S/c1-28(2)16-5-3-4-15(16)26-18-14(20(21,22)23)11-24-19(27-18)25-13-6-7-17-12(10-13)8-9-31(17,29)30/h6-7,10-11,15-16H,3-5,8-9H2,1-2H3,(H2,24,25,26,27)/t15-,16-/m1/s1
InChIKeyBBZHHJCMVZXOQN-HZPDHXFCSA-N
XLogP3.46
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 44562852) is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F.
What is the InChIKey of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is BBZHHJCMVZXOQN-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H24F3N5O2S/c1-28(2)16-5-3-4-15(16)26-18-14(20(21,22)23)11-24-19(27-18)25-13-6-7-17-12(10-13)8-9-31(17,29)30/h6-7,10-11,15-16H,3-5,8-9H2,1-2H3,(H2,24,25,26,27)/t15-,16-/m1/s1.
What are the key properties of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 455.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44562852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).