1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

C30H28N8O2S — CID 18451271

IUPAC1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C(=O)N5CCN(c6ncccn6)CC5)cnc(N)c34)cc2)c1
InChIInChI=1S/C30H28N8O2S/c1-19-4-2-5-22(16-19)36-30(40)35-21-8-6-20(7-9-21)24-18-41-26-23(17-34-27(31)25(24)26)28(39)37-12-14-38(15-13-37)29-32-10-3-11-33-29/h2-11,16-18H,12-15H2,1H3,(H2,31,34)(H2,35,36,40)
InChIKeyLZPHSLYJTWUFTB-UHFFFAOYSA-N
MW564.68 g/mol
LogP5.25
Rot. Bonds5

About 1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 18451271) has the molecular formula C30H28N8O2S and a molecular weight of 564.68 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID18451271
Molecular FormulaC30H28N8O2S
Molecular Weight564.68 g/mol
Exact Mass564.21
IUPAC Name1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C(=O)N5CCN(c6ncccn6)CC5)cnc(N)c34)cc2)c1
InChIInChI=1S/C30H28N8O2S/c1-19-4-2-5-22(16-19)36-30(40)35-21-8-6-20(7-9-21)24-18-41-26-23(17-34-27(31)25(24)26)28(39)37-12-14-38(15-13-37)29-32-10-3-11-33-29/h2-11,16-18H,12-15H2,1H3,(H2,31,34)(H2,35,36,40)
InChIKeyLZPHSLYJTWUFTB-UHFFFAOYSA-N
XLogP5.25
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 18451271) is 1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C(=O)N5CCN(c6ncccn6)CC5)cnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is LZPHSLYJTWUFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2S/c1-19-4-2-5-22(16-19)36-30(40)35-21-8-6-20(7-9-21)24-18-41-26-23(17-34-27(31)25(24)26)28(39)37-12-14-38(15-13-37)29-32-10-3-11-33-29/h2-11,16-18H,12-15H2,1H3,(H2,31,34)(H2,35,36,40).
What are the key properties of 1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 564.68 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 18451271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).