cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

C27H28F3N5OS — CID 146669999

IUPACcis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILESCOc1cncc(-c2ccc(CN[C@H]3CC[C@@H](N(C)c4ncnc5sc(CC(F)(F)F)cc45)C3)cc2)c1
InChIInChI=1S/C27H28F3N5OS/c1-35(25-24-11-23(12-27(28,29)30)37-26(24)34-16-33-25)21-8-7-20(10-21)32-13-17-3-5-18(6-4-17)19-9-22(36-2)15-31-14-19/h3-6,9,11,14-16,20-21,32H,7-8,10,12-13H2,1-2H3/t20-,21+/m0/s1
InChIKeyOOMPKQVEUHODFV-LEWJYISDSA-N
MW527.62 g/mol
LogP6.01
Rot. Bonds8

About cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (PubChem CID 146669999) has the molecular formula C27H28F3N5OS and a molecular weight of 527.62 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]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 Namecis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
PubChem CID146669999
Molecular FormulaC27H28F3N5OS
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Namecis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILESCOc1cncc(-c2ccc(CN[C@H]3CC[C@@H](N(C)c4ncnc5sc(CC(F)(F)F)cc45)C3)cc2)c1
InChIInChI=1S/C27H28F3N5OS/c1-35(25-24-11-23(12-27(28,29)30)37-26(24)34-16-33-25)21-8-7-20(10-21)32-13-17-3-5-18(6-4-17)19-9-22(36-2)15-31-14-19/h3-6,9,11,14-16,20-21,32H,7-8,10,12-13H2,1-2H3/t20-,21+/m0/s1
InChIKeyOOMPKQVEUHODFV-LEWJYISDSA-N
XLogP6.01
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]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 cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]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 cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (CID 146669999) is cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]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 cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]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 cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is COc1cncc(-c2ccc(CN[C@H]3CC[C@@H](N(C)c4ncnc5sc(CC(F)(F)F)cc45)C3)cc2)c1.
What is the InChIKey of cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]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 OOMPKQVEUHODFV-LEWJYISDSA-N. The full InChI is InChI=1S/C27H28F3N5OS/c1-35(25-24-11-23(12-27(28,29)30)37-26(24)34-16-33-25)21-8-7-20(10-21)32-13-17-3-5-18(6-4-17)19-9-22(36-2)15-31-14-19/h3-6,9,11,14-16,20-21,32H,7-8,10,12-13H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]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 527.62 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]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 146669999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).