cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine

C16H21F3N4S — CID 157333171

IUPACcis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine
SMILESCCc1nc(N(C)[C@@H]2CC[C@H](N)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C16H21F3N4S/c1-3-13-21-14(23(2)10-5-4-9(20)6-10)12-7-11(8-16(17,18)19)24-15(12)22-13/h7,9-10H,3-6,8,20H2,1-2H3/t9-,10+/m0/s1
InChIKeyJENIVLUKWZULGJ-VHSXEESVSA-N
MW358.43 g/mol
LogP3.67
Rot. Bonds4

About cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine

cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine (PubChem CID 157333171) has the molecular formula C16H21F3N4S and a molecular weight of 358.43 g/mol. Its IUPAC name is cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine
PubChem CID157333171
Molecular FormulaC16H21F3N4S
Molecular Weight358.43 g/mol
Exact Mass358.14
IUPAC Namecis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine
SMILESCCc1nc(N(C)[C@@H]2CC[C@H](N)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C16H21F3N4S/c1-3-13-21-14(23(2)10-5-4-9(20)6-10)12-7-11(8-16(17,18)19)24-15(12)22-13/h7,9-10H,3-6,8,20H2,1-2H3/t9-,10+/m0/s1
InChIKeyJENIVLUKWZULGJ-VHSXEESVSA-N
XLogP3.67
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine (CID 157333171) is cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine is CCc1nc(N(C)[C@@H]2CC[C@H](N)C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine?
The InChIKey is JENIVLUKWZULGJ-VHSXEESVSA-N. The full InChI is InChI=1S/C16H21F3N4S/c1-3-13-21-14(23(2)10-5-4-9(20)6-10)12-7-11(8-16(17,18)19)24-15(12)22-13/h7,9-10H,3-6,8,20H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine?
cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine has a molecular weight of 358.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-N-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-N-methylcyclopentane-1,3-diamine is sourced from PubChem (CID 157333171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).