1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea

C25H30Cl2FN5O3 — CID 91328440

IUPAC1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCC(C)(C#Cc1cnc(N)c(OCCc2c(Cl)ccc(F)c2Cl)c1)NC(=O)NCCN1CCOCC1
InChIInChI=1S/C25H30Cl2FN5O3/c1-25(2,32-24(34)30-8-9-33-10-13-35-14-11-33)7-5-17-15-21(23(29)31-16-17)36-12-6-18-19(26)3-4-20(28)22(18)27/h3-4,15-16H,6,8-14H2,1-2H3,(H2,29,31)(H2,30,32,34)
InChIKeyBDPIECMBBSIFNB-UHFFFAOYSA-N
MW538.45 g/mol
LogP3.49
Rot. Bonds8

About 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea

1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 91328440) has the molecular formula C25H30Cl2FN5O3 and a molecular weight of 538.45 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID91328440
Molecular FormulaC25H30Cl2FN5O3
Molecular Weight538.45 g/mol
Exact Mass537.17
IUPAC Name1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCC(C)(C#Cc1cnc(N)c(OCCc2c(Cl)ccc(F)c2Cl)c1)NC(=O)NCCN1CCOCC1
InChIInChI=1S/C25H30Cl2FN5O3/c1-25(2,32-24(34)30-8-9-33-10-13-35-14-11-33)7-5-17-15-21(23(29)31-16-17)36-12-6-18-19(26)3-4-20(28)22(18)27/h3-4,15-16H,6,8-14H2,1-2H3,(H2,29,31)(H2,30,32,34)
InChIKeyBDPIECMBBSIFNB-UHFFFAOYSA-N
XLogP3.49
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea with MolForge

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Related Compounds

3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 91295817
(3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol
CID 90014738
3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine
CID 90961480
6-amino-5-[(2,6-dichlorophenyl)methoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 58885848
4-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(6-morpholin-4-yl-3-pyridinyl)pyridazin-3-amine
CID 69045854
[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
CID 91589682
1-[2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
CID 91370323
3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-amine
CID 21111083
2-(3-chloro-4-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 134002654
N-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]formamide
CID 87223068
1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea
CID 87480518
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 58886373

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 91328440) is 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea is CC(C)(C#Cc1cnc(N)c(OCCc2c(Cl)ccc(F)c2Cl)c1)NC(=O)NCCN1CCOCC1.
What is the InChIKey of 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is BDPIECMBBSIFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2FN5O3/c1-25(2,32-24(34)30-8-9-33-10-13-35-14-11-33)7-5-17-15-21(23(29)31-16-17)36-12-6-18-19(26)3-4-20(28)22(18)27/h3-4,15-16H,6,8-14H2,1-2H3,(H2,29,31)(H2,30,32,34).
What are the key properties of 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 538.45 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 91328440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).