1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea

C28H24FN5O3S2 — CID 174509662

IUPAC1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c3c(-c4ccc(N(C(N)=O)c5cc(CN)ccc5F)cc4)csc23)cc1
InChIInChI=1S/C28H24FN5O3S2/c1-39(36,37)20-9-5-17(6-10-20)21-14-33-27(31)25-22(15-38-26(21)25)18-3-7-19(8-4-18)34(28(32)35)24-12-16(13-30)2-11-23(24)29/h2-12,14-15H,13,30H2,1H3,(H2,31,33)(H2,32,35)
InChIKeyRDVDZXHUSUCDGN-UHFFFAOYSA-N
MW561.66 g/mol
LogP5.43
Rot. Bonds6

About 1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea

1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea (PubChem CID 174509662) has the molecular formula C28H24FN5O3S2 and a molecular weight of 561.66 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea
PubChem CID174509662
Molecular FormulaC28H24FN5O3S2
Molecular Weight561.66 g/mol
Exact Mass561.13
IUPAC Name1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c3c(-c4ccc(N(C(N)=O)c5cc(CN)ccc5F)cc4)csc23)cc1
InChIInChI=1S/C28H24FN5O3S2/c1-39(36,37)20-9-5-17(6-10-20)21-14-33-27(31)25-22(15-38-26(21)25)18-3-7-19(8-4-18)34(28(32)35)24-12-16(13-30)2-11-23(24)29/h2-12,14-15H,13,30H2,1H3,(H2,31,33)(H2,32,35)
InChIKeyRDVDZXHUSUCDGN-UHFFFAOYSA-N
XLogP5.43
TPSA145.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of 1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea (CID 174509662) is 1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea is CS(=O)(=O)c1ccc(-c2cnc(N)c3c(-c4ccc(N(C(N)=O)c5cc(CN)ccc5F)cc4)csc23)cc1.
What is the InChIKey of 1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea?
The InChIKey is RDVDZXHUSUCDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3S2/c1-39(36,37)20-9-5-17(6-10-20)21-14-33-27(31)25-22(15-38-26(21)25)18-3-7-19(8-4-18)34(28(32)35)24-12-16(13-30)2-11-23(24)29/h2-12,14-15H,13,30H2,1H3,(H2,31,33)(H2,32,35).
What are the key properties of 1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea?
1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea has a molecular weight of 561.66 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 174509662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).