4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C21H29F3N6OS — CID 91900303

IUPAC4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=S(=O)(NCC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C21H29F3N6OS/c1-5-26-32(4,31)15-11-9-14(10-12-15)27-20-25-13-16(21(22,23)24)19(29-20)28-17-7-6-8-18(17)30(2)3/h9-13,17-18H,4-8H2,1-3H3,(H,26,31)(H2,25,27,28,29)/t17-,18-,32?/m1/s1
InChIKeyACZYOIGOUSQCEZ-XZQBWAKSSA-N
MW470.57 g/mol
LogP3.73
Rot. Bonds8

About 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 91900303) has the molecular formula C21H29F3N6OS and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID91900303
Molecular FormulaC21H29F3N6OS
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=S(=O)(NCC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C21H29F3N6OS/c1-5-26-32(4,31)15-11-9-14(10-12-15)27-20-25-13-16(21(22,23)24)19(29-20)28-17-7-6-8-18(17)30(2)3/h9-13,17-18H,4-8H2,1-3H3,(H,26,31)(H2,25,27,28,29)/t17-,18-,32?/m1/s1
InChIKeyACZYOIGOUSQCEZ-XZQBWAKSSA-N
XLogP3.73
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 91900303) is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is C=S(=O)(NCC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1.
What is the InChIKey of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ACZYOIGOUSQCEZ-XZQBWAKSSA-N. The full InChI is InChI=1S/C21H29F3N6OS/c1-5-26-32(4,31)15-11-9-14(10-12-15)27-20-25-13-16(21(22,23)24)19(29-20)28-17-7-6-8-18(17)30(2)3/h9-13,17-18H,4-8H2,1-3H3,(H,26,31)(H2,25,27,28,29)/t17-,18-,32?/m1/s1.
What are the key properties of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 470.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 91900303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).