1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea

C25H30F2N6O3 — CID 22649224

IUPAC1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea
SMILESCOc1cc2c(NC(=O)Nc3c(F)cccc3F)ncnc2cc1OCCCN1CCC(CN)CC1
InChIInChI=1S/C25H30F2N6O3/c1-35-21-12-17-20(13-22(21)36-11-3-8-33-9-6-16(14-28)7-10-33)29-15-30-24(17)32-25(34)31-23-18(26)4-2-5-19(23)27/h2,4-5,12-13,15-16H,3,6-11,14,28H2,1H3,(H2,29,30,31,32,34)
InChIKeyYOTFEWSFCDGNNL-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.00
Rot. Bonds9

About 1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea

1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea (PubChem CID 22649224) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea
PubChem CID22649224
Molecular FormulaC25H30F2N6O3
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea
SMILESCOc1cc2c(NC(=O)Nc3c(F)cccc3F)ncnc2cc1OCCCN1CCC(CN)CC1
InChIInChI=1S/C25H30F2N6O3/c1-35-21-12-17-20(13-22(21)36-11-3-8-33-9-6-16(14-28)7-10-33)29-15-30-24(17)32-25(34)31-23-18(26)4-2-5-19(23)27/h2,4-5,12-13,15-16H,3,6-11,14,28H2,1H3,(H2,29,30,31,32,34)
InChIKeyYOTFEWSFCDGNNL-UHFFFAOYSA-N
XLogP4.00
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261491
4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112031
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10312249
N-(2,3-difluorophenyl)-2-[3-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10289802
1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea
CID 134152440
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67260781
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10153234
2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 91369143
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]quinazolin-4-amine
CID 10391639
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 21260290
3-fluoro-N-methylaniline;2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetaldehyde
CID 143609189

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea (CID 22649224) is 1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea is COc1cc2c(NC(=O)Nc3c(F)cccc3F)ncnc2cc1OCCCN1CCC(CN)CC1.
What is the InChIKey of 1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea?
The InChIKey is YOTFEWSFCDGNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-35-21-12-17-20(13-22(21)36-11-3-8-33-9-6-16(14-28)7-10-33)29-15-30-24(17)32-25(34)31-23-18(26)4-2-5-19(23)27/h2,4-5,12-13,15-16H,3,6-11,14,28H2,1H3,(H2,29,30,31,32,34).
What are the key properties of 1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea?
1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea has a molecular weight of 500.55 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 22649224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).