1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea

C38H49FN8O3S — CID 123764522

IUPAC1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
SMILESCCCC(CCCC(CC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1)NC(O)CC/N=C/N=C/N
InChIInChI=1S/C38H49FN8O3S/c1-3-6-27(45-36(48)16-17-41-24-42-23-40)8-5-7-25(4-2)19-26-9-13-31(44-22-26)35-21-32-37(51-35)34(15-18-43-32)50-33-14-12-29(20-30(33)39)47-38(49)46-28-10-11-28/h9,12-15,18,20-25,27-28,36,45,48H,3-8,10-11,16-17,19H2,1-2H3,(H2,40,41,42)(H2,46,47,49)
InChIKeyQKKIHHDJVMBHGH-UHFFFAOYSA-N
MW716.93 g/mol
LogP7.79
Rot. Bonds20

About 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea

1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea (PubChem CID 123764522) has the molecular formula C38H49FN8O3S and a molecular weight of 716.93 g/mol. Its IUPAC name is 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
PubChem CID123764522
Molecular FormulaC38H49FN8O3S
Molecular Weight716.93 g/mol
Exact Mass716.36
IUPAC Name1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
SMILESCCCC(CCCC(CC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1)NC(O)CC/N=C/N=C/N
InChIInChI=1S/C38H49FN8O3S/c1-3-6-27(45-36(48)16-17-41-24-42-23-40)8-5-7-25(4-2)19-26-9-13-31(44-22-26)35-21-32-37(51-35)34(15-18-43-32)50-33-14-12-29(20-30(33)39)47-38(49)46-28-10-11-28/h9,12-15,18,20-25,27-28,36,45,48H,3-8,10-11,16-17,19H2,1-2H3,(H2,40,41,42)(H2,46,47,49)
InChIKeyQKKIHHDJVMBHGH-UHFFFAOYSA-N
XLogP7.79
TPSA159.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 57.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea with MolForge

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Related Compounds

1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
CID 123699489
1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
CID 123291174
1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
CID 67442602
1-[4-[2-[5-[(4-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 67443027
ethyl 3-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate
CID 67443632
N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-hydroxy-N-(2-methoxyethyl)propanamide
CID 67444246
1-[4-[2-[5-[(4-amino-2-methyl-3-oxocycloheptyl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 123638388
[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] butanoate
CID 71542307
N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide
CID 67442527
[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 67441803
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 86658603
N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide
CID 123739029

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea (CID 123764522) is 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea is CCCC(CCCC(CC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1)NC(O)CC/N=C/N=C/N.
What is the InChIKey of 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?
The InChIKey is QKKIHHDJVMBHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN8O3S/c1-3-6-27(45-36(48)16-17-41-24-42-23-40)8-5-7-25(4-2)19-26-9-13-31(44-22-26)35-21-32-37(51-35)34(15-18-43-32)50-33-14-12-29(20-30(33)39)47-38(49)46-28-10-11-28/h9,12-15,18,20-25,27-28,36,45,48H,3-8,10-11,16-17,19H2,1-2H3,(H2,40,41,42)(H2,46,47,49).
What are the key properties of 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea?
1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea has a molecular weight of 716.93 g/mol, XLogP of 7.79, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-[6-[[3-[(aminomethylideneamino)methylideneamino]-1-hydroxypropyl]amino]-2-ethylnonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea is sourced from PubChem (CID 123764522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).