1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C33H36FN7O3S — CID 53476396

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
SMILESCN1CCN(C2CCN(C(=O)c3ccc(-c4cc5nccc(Oc6ccc(NC(=O)NC7CC7)cc6F)c5s4)nc3)CC2)CC1
InChIInChI=1S/C33H36FN7O3S/c1-39-14-16-40(17-15-39)24-9-12-41(13-10-24)32(42)21-2-6-26(36-20-21)30-19-27-31(45-30)29(8-11-35-27)44-28-7-5-23(18-25(28)34)38-33(43)37-22-3-4-22/h2,5-8,11,18-20,22,24H,3-4,9-10,12-17H2,1H3,(H2,37,38,43)
InChIKeyBBBWXOIQCLHMQG-UHFFFAOYSA-N
MW629.76 g/mol
LogP5.43
Rot. Bonds7

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 53476396) has the molecular formula C33H36FN7O3S and a molecular weight of 629.76 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
PubChem CID53476396
Molecular FormulaC33H36FN7O3S
Molecular Weight629.76 g/mol
Exact Mass629.26
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
SMILESCN1CCN(C2CCN(C(=O)c3ccc(-c4cc5nccc(Oc6ccc(NC(=O)NC7CC7)cc6F)c5s4)nc3)CC2)CC1
InChIInChI=1S/C33H36FN7O3S/c1-39-14-16-40(17-15-39)24-9-12-41(13-10-24)32(42)21-2-6-26(36-20-21)30-19-27-31(45-30)29(8-11-35-27)44-28-7-5-23(18-25(28)34)38-33(43)37-22-3-4-22/h2,5-8,11,18-20,22,24H,3-4,9-10,12-17H2,1H3,(H2,37,38,43)
InChIKeyBBBWXOIQCLHMQG-UHFFFAOYSA-N
XLogP5.43
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 53476396) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is CN1CCN(C2CCN(C(=O)c3ccc(-c4cc5nccc(Oc6ccc(NC(=O)NC7CC7)cc6F)c5s4)nc3)CC2)CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The InChIKey is BBBWXOIQCLHMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O3S/c1-39-14-16-40(17-15-39)24-9-12-41(13-10-24)32(42)21-2-6-26(36-20-21)30-19-27-31(45-30)29(8-11-35-27)44-28-7-5-23(18-25(28)34)38-33(43)37-22-3-4-22/h2,5-8,11,18-20,22,24H,3-4,9-10,12-17H2,1H3,(H2,37,38,43).
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 629.76 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 53476396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).