1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

C27H22FN5O2S — CID 18451284

IUPAC1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCOc1ccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cc(C)ccc5F)cc4)csc23)cn1
InChIInChI=1S/C27H22FN5O2S/c1-15-3-9-21(28)22(11-15)33-27(34)32-18-7-4-16(5-8-18)20-14-36-25-19(13-31-26(29)24(20)25)17-6-10-23(35-2)30-12-17/h3-14H,1-2H3,(H2,29,31)(H2,32,33,34)
InChIKeyGNIFBKYONWJKHF-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.71
Rot. Bonds5

About 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 18451284) has the molecular formula C27H22FN5O2S and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID18451284
Molecular FormulaC27H22FN5O2S
Molecular Weight499.57 g/mol
Exact Mass499.15
IUPAC Name1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCOc1ccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cc(C)ccc5F)cc4)csc23)cn1
InChIInChI=1S/C27H22FN5O2S/c1-15-3-9-21(28)22(11-15)33-27(34)32-18-7-4-16(5-8-18)20-14-36-25-19(13-31-26(29)24(20)25)17-6-10-23(35-2)30-12-17/h3-14H,1-2H3,(H2,29,31)(H2,32,33,34)
InChIKeyGNIFBKYONWJKHF-UHFFFAOYSA-N
XLogP6.71
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 18451284) is 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is COc1ccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cc(C)ccc5F)cc4)csc23)cn1.
What is the InChIKey of 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is GNIFBKYONWJKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2S/c1-15-3-9-21(28)22(11-15)33-27(34)32-18-7-4-16(5-8-18)20-14-36-25-19(13-31-26(29)24(20)25)17-6-10-23(35-2)30-12-17/h3-14H,1-2H3,(H2,29,31)(H2,32,33,34).
What are the key properties of 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 499.57 g/mol, XLogP of 6.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 18451284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).