N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine

C23H23FN4OS — CID 129295603

IUPACN-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine
SMILESCc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(SN(C)C)cc43)nc2)c1
InChIInChI=1S/C23H23FN4OS/c1-15-4-7-20(24)18(8-15)16-10-25-22(26-11-16)28-12-23(13-29-14-23)19-6-5-17(9-21(19)28)30-27(2)3/h4-11H,12-14H2,1-3H3
InChIKeyCWSDESHEXLRURY-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.58
Rot. Bonds4

About N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine

N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine (PubChem CID 129295603) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine.

Molecular Properties

Compound NameN-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine
PubChem CID129295603
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC NameN-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine
SMILESCc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(SN(C)C)cc43)nc2)c1
InChIInChI=1S/C23H23FN4OS/c1-15-4-7-20(24)18(8-15)16-10-25-22(26-11-16)28-12-23(13-29-14-23)19-6-5-17(9-21(19)28)30-27(2)3/h4-11H,12-14H2,1-3H3
InChIKeyCWSDESHEXLRURY-UHFFFAOYSA-N
XLogP4.58
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine?
The IUPAC name of N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine (CID 129295603) is N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine.
What is the SMILES notation for N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine?
The canonical SMILES for N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine is Cc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(SN(C)C)cc43)nc2)c1.
What is the InChIKey of N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine?
The InChIKey is CWSDESHEXLRURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-15-4-7-20(24)18(8-15)16-10-25-22(26-11-16)28-12-23(13-29-14-23)19-6-5-17(9-21(19)28)30-27(2)3/h4-11H,12-14H2,1-3H3.
What are the key properties of N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine?
N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine has a molecular weight of 422.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-N-methylmethanamine is sourced from PubChem (CID 129295603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).