(4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

C19H23F3N6S — CID 135135875

IUPAC(4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
SMILESCn1cncc1CN[C@@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C19H23F3N6S/c1-27-12-23-9-14(27)10-24-13-3-2-5-28(6-4-13)17-16-7-15(8-19(20,21)22)29-18(16)26-11-25-17/h7,9,11-13,24H,2-6,8,10H2,1H3/t13-/m1/s1
InChIKeyXSRDLGUAMXLWCE-CYBMUJFWSA-N
MW424.50 g/mol
LogP3.68
Rot. Bonds5

About (4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

(4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine (PubChem CID 135135875) has the molecular formula C19H23F3N6S and a molecular weight of 424.50 g/mol. Its IUPAC name is (4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine.

Molecular Properties

Compound Name(4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
PubChem CID135135875
Molecular FormulaC19H23F3N6S
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name(4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
SMILESCn1cncc1CN[C@@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C19H23F3N6S/c1-27-12-23-9-14(27)10-24-13-3-2-5-28(6-4-13)17-16-7-15(8-19(20,21)22)29-18(16)26-11-25-17/h7,9,11-13,24H,2-6,8,10H2,1H3/t13-/m1/s1
InChIKeyXSRDLGUAMXLWCE-CYBMUJFWSA-N
XLogP3.68
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The IUPAC name of (4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine (CID 135135875) is (4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine.
What is the SMILES notation for (4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The canonical SMILES for (4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine is Cn1cncc1CN[C@@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.
What is the InChIKey of (4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
The InChIKey is XSRDLGUAMXLWCE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23F3N6S/c1-27-12-23-9-14(27)10-24-13-3-2-5-28(6-4-13)17-16-7-15(8-19(20,21)22)29-18(16)26-11-25-17/h7,9,11-13,24H,2-6,8,10H2,1H3/t13-/m1/s1.
What are the key properties of (4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine?
(4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine has a molecular weight of 424.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(3-methylimidazol-4-yl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine is sourced from PubChem (CID 135135875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).