1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea

C29H31FN6O4S — CID 53476278

IUPAC1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea
SMILESCCNC(=O)N(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C29H31FN6O4S/c1-3-31-29(38)36(12-13-39-2)17-18-4-8-22(33-16-18)26-15-23-27(41-26)25(10-11-32-23)40-24-9-7-20(14-21(24)30)35-28(37)34-19-5-6-19/h4,7-11,14-16,19H,3,5-6,12-13,17H2,1-2H3,(H,31,38)(H2,34,35,37)
InChIKeyFPJHCRUFSLQUPR-UHFFFAOYSA-N
MW578.67 g/mol
LogP5.75
Rot. Bonds11

About 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea

1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea (PubChem CID 53476278) has the molecular formula C29H31FN6O4S and a molecular weight of 578.67 g/mol. Its IUPAC name is 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea
PubChem CID53476278
Molecular FormulaC29H31FN6O4S
Molecular Weight578.67 g/mol
Exact Mass578.21
IUPAC Name1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea
SMILESCCNC(=O)N(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C29H31FN6O4S/c1-3-31-29(38)36(12-13-39-2)17-18-4-8-22(33-16-18)26-15-23-27(41-26)25(10-11-32-23)40-24-9-7-20(14-21(24)30)35-28(37)34-19-5-6-19/h4,7-11,14-16,19H,3,5-6,12-13,17H2,1-2H3,(H,31,38)(H2,34,35,37)
InChIKeyFPJHCRUFSLQUPR-UHFFFAOYSA-N
XLogP5.75
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea?
The IUPAC name of 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea (CID 53476278) is 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea is CCNC(=O)N(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1.
What is the InChIKey of 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea?
The InChIKey is FPJHCRUFSLQUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4S/c1-3-31-29(38)36(12-13-39-2)17-18-4-8-22(33-16-18)26-15-23-27(41-26)25(10-11-32-23)40-24-9-7-20(14-21(24)30)35-28(37)34-19-5-6-19/h4,7-11,14-16,19H,3,5-6,12-13,17H2,1-2H3,(H,31,38)(H2,34,35,37).
What are the key properties of 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea?
1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea has a molecular weight of 578.67 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-ethyl-1-(2-methoxyethyl)urea is sourced from PubChem (CID 53476278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).