1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

C27H26N6O2S — CID 68620328

IUPAC1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@H](C)O)c5)cnc(N)c34)cc2)c1
InChIInChI=1S/C27H26N6O2S/c1-16-4-3-5-21(10-16)32-27(35)31-20-8-6-18(7-9-20)23-15-36-25-22(12-29-26(28)24(23)25)19-11-30-33(14-19)13-17(2)34/h3-12,14-15,17,34H,13H2,1-2H3,(H2,28,29)(H2,31,32,35)/t17-/m0/s1
InChIKeyVKBFHTIUXUCYRQ-KRWDZBQOSA-N
MW498.61 g/mol
LogP5.74
Rot. Bonds6

About 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 68620328) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID68620328
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@H](C)O)c5)cnc(N)c34)cc2)c1
InChIInChI=1S/C27H26N6O2S/c1-16-4-3-5-21(10-16)32-27(35)31-20-8-6-18(7-9-20)23-15-36-25-22(12-29-26(28)24(23)25)19-11-30-33(14-19)13-17(2)34/h3-12,14-15,17,34H,13H2,1-2H3,(H2,28,29)(H2,31,32,35)/t17-/m0/s1
InChIKeyVKBFHTIUXUCYRQ-KRWDZBQOSA-N
XLogP5.74
TPSA118.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 68620328) is 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@H](C)O)c5)cnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is VKBFHTIUXUCYRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-16-4-3-5-21(10-16)32-27(35)31-20-8-6-18(7-9-20)23-15-36-25-22(12-29-26(28)24(23)25)19-11-30-33(14-19)13-17(2)34/h3-12,14-15,17,34H,13H2,1-2H3,(H2,28,29)(H2,31,32,35)/t17-/m0/s1.
What are the key properties of 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 498.61 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 68620328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).