7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C23H22ClF3N4OS — CID 162581078

IUPAC7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCC1Cc2nc(SO)nc(Nc3ccc(C(F)(F)F)cc3)c2CCC1Cc1ncccc1Cl
InChIInChI=1S/C23H22ClF3N4OS/c1-13-11-19-17(9-4-14(13)12-20-18(24)3-2-10-28-20)21(31-22(30-19)33-32)29-16-7-5-15(6-8-16)23(25,26)27/h2-3,5-8,10,13-14,32H,4,9,11-12H2,1H3,(H,29,30,31)
InChIKeyJDIUJHCPTAZQGM-UHFFFAOYSA-N
MW494.97 g/mol
LogP6.84
Rot. Bonds5

About 7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 162581078) has the molecular formula C23H22ClF3N4OS and a molecular weight of 494.97 g/mol. Its IUPAC name is 7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID162581078
Molecular FormulaC23H22ClF3N4OS
Molecular Weight494.97 g/mol
Exact Mass494.12
IUPAC Name7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCC1Cc2nc(SO)nc(Nc3ccc(C(F)(F)F)cc3)c2CCC1Cc1ncccc1Cl
InChIInChI=1S/C23H22ClF3N4OS/c1-13-11-19-17(9-4-14(13)12-20-18(24)3-2-10-28-20)21(31-22(30-19)33-32)29-16-7-5-15(6-8-16)23(25,26)27/h2-3,5-8,10,13-14,32H,4,9,11-12H2,1H3,(H,29,30,31)
InChIKeyJDIUJHCPTAZQGM-UHFFFAOYSA-N
XLogP6.84
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 162581078) is 7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CC1Cc2nc(SO)nc(Nc3ccc(C(F)(F)F)cc3)c2CCC1Cc1ncccc1Cl.
What is the InChIKey of 7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is JDIUJHCPTAZQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4OS/c1-13-11-19-17(9-4-14(13)12-20-18(24)3-2-10-28-20)21(31-22(30-19)33-32)29-16-7-5-15(6-8-16)23(25,26)27/h2-3,5-8,10,13-14,32H,4,9,11-12H2,1H3,(H,29,30,31).
What are the key properties of 7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 494.97 g/mol, XLogP of 6.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-pyridinyl)methyl]-2-hydroxysulfanyl-8-methyl-N-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 162581078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).