N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine

C21H17ClF4N4S — CID 145181728

IUPACN-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine
SMILESCC1(C)CN(Cc2cc(F)c(SNc3ncc(F)cn3)cc2Cl)c2ccc(F)c(F)c21
InChIInChI=1S/C21H17ClF4N4S/c1-21(2)10-30(16-4-3-14(24)19(26)18(16)21)9-11-5-15(25)17(6-13(11)22)31-29-20-27-7-12(23)8-28-20/h3-8H,9-10H2,1-2H3,(H,27,28,29)
InChIKeyDMRSFAGAIFAMHO-UHFFFAOYSA-N
MW468.91 g/mol
LogP6.10
Rot. Bonds5

About N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine

N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine (PubChem CID 145181728) has the molecular formula C21H17ClF4N4S and a molecular weight of 468.91 g/mol. Its IUPAC name is N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine
PubChem CID145181728
Molecular FormulaC21H17ClF4N4S
Molecular Weight468.91 g/mol
Exact Mass468.08
IUPAC NameN-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine
SMILESCC1(C)CN(Cc2cc(F)c(SNc3ncc(F)cn3)cc2Cl)c2ccc(F)c(F)c21
InChIInChI=1S/C21H17ClF4N4S/c1-21(2)10-30(16-4-3-14(24)19(26)18(16)21)9-11-5-15(25)17(6-13(11)22)31-29-20-27-7-12(23)8-28-20/h3-8H,9-10H2,1-2H3,(H,27,28,29)
InChIKeyDMRSFAGAIFAMHO-UHFFFAOYSA-N
XLogP6.10
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.91
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine (CID 145181728) is N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine is CC1(C)CN(Cc2cc(F)c(SNc3ncc(F)cn3)cc2Cl)c2ccc(F)c(F)c21.
What is the InChIKey of N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine?
The InChIKey is DMRSFAGAIFAMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4S/c1-21(2)10-30(16-4-3-14(24)19(26)18(16)21)9-11-5-15(25)17(6-13(11)22)31-29-20-27-7-12(23)8-28-20/h3-8H,9-10H2,1-2H3,(H,27,28,29).
What are the key properties of N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine?
N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine has a molecular weight of 468.91 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(4,5-difluoro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluorophenyl]sulfanyl-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 145181728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).