(3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

C28H26F3N5OS — CID 146669637

IUPAC(3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILESCN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CCC(NCc2ccc(-c3cnc4ccoc4c3)cc2)C1
InChIInChI=1S/C28H26F3N5OS/c1-36(26-23-12-22(13-28(29,30)31)38-27(23)35-16-34-26)21-7-6-20(11-21)32-14-17-2-4-18(5-3-17)19-10-25-24(33-15-19)8-9-37-25/h2-5,8-10,12,15-16,20-21,32H,6-7,11,13-14H2,1H3/t20?,21-/m1/s1
InChIKeyLHUWMKCAUZSWEL-BPGUCPLFSA-N
MW537.61 g/mol
LogP6.75
Rot. Bonds7

About (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

(3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (PubChem CID 146669637) has the molecular formula C28H26F3N5OS and a molecular weight of 537.61 g/mol. Its IUPAC name is (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Name(3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
PubChem CID146669637
Molecular FormulaC28H26F3N5OS
Molecular Weight537.61 g/mol
Exact Mass537.18
IUPAC Name(3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILESCN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CCC(NCc2ccc(-c3cnc4ccoc4c3)cc2)C1
InChIInChI=1S/C28H26F3N5OS/c1-36(26-23-12-22(13-28(29,30)31)38-27(23)35-16-34-26)21-7-6-20(11-21)32-14-17-2-4-18(5-3-17)19-10-25-24(33-15-19)8-9-37-25/h2-5,8-10,12,15-16,20-21,32H,6-7,11,13-14H2,1H3/t20?,21-/m1/s1
InChIKeyLHUWMKCAUZSWEL-BPGUCPLFSA-N
XLogP6.75
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The IUPAC name of (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (CID 146669637) is (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The canonical SMILES for (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CCC(NCc2ccc(-c3cnc4ccoc4c3)cc2)C1.
What is the InChIKey of (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The InChIKey is LHUWMKCAUZSWEL-BPGUCPLFSA-N. The full InChI is InChI=1S/C28H26F3N5OS/c1-36(26-23-12-22(13-28(29,30)31)38-27(23)35-16-34-26)21-7-6-20(11-21)32-14-17-2-4-18(5-3-17)19-10-25-24(33-15-19)8-9-37-25/h2-5,8-10,12,15-16,20-21,32H,6-7,11,13-14H2,1H3/t20?,21-/m1/s1.
What are the key properties of (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
(3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine has a molecular weight of 537.61 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 146669637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).