1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea

C24H26FN5O3S — CID 123465268

IUPAC1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea
SMILESCN1CCN(C(=O)c2cc3nccc(COc4ccc(NC(=O)NC5CC5)cc4F)c3s2)CC1
InChIInChI=1S/C24H26FN5O3S/c1-29-8-10-30(11-9-29)23(31)21-13-19-22(34-21)15(6-7-26-19)14-33-20-5-4-17(12-18(20)25)28-24(32)27-16-2-3-16/h4-7,12-13,16H,2-3,8-11,14H2,1H3,(H2,27,28,32)
InChIKeyKQOZPARNXNXDOE-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.69
Rot. Bonds6

About 1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea (PubChem CID 123465268) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea
PubChem CID123465268
Molecular FormulaC24H26FN5O3S
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea
SMILESCN1CCN(C(=O)c2cc3nccc(COc4ccc(NC(=O)NC5CC5)cc4F)c3s2)CC1
InChIInChI=1S/C24H26FN5O3S/c1-29-8-10-30(11-9-29)23(31)21-13-19-22(34-21)15(6-7-26-19)14-33-20-5-4-17(12-18(20)25)28-24(32)27-16-2-3-16/h4-7,12-13,16H,2-3,8-11,14H2,1H3,(H2,27,28,32)
InChIKeyKQOZPARNXNXDOE-UHFFFAOYSA-N
XLogP3.69
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea (CID 123465268) is 1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea is CN1CCN(C(=O)c2cc3nccc(COc4ccc(NC(=O)NC5CC5)cc4F)c3s2)CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea?
The InChIKey is KQOZPARNXNXDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c1-29-8-10-30(11-9-29)23(31)21-13-19-22(34-21)15(6-7-26-19)14-33-20-5-4-17(12-18(20)25)28-24(32)27-16-2-3-16/h4-7,12-13,16H,2-3,8-11,14H2,1H3,(H2,27,28,32).
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea?
1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea has a molecular weight of 483.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]methoxy]phenyl]urea is sourced from PubChem (CID 123465268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).