3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea

C23H26FN5O — CID 175132059

IUPAC3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea
SMILESC[C@@H](Nc1ccc2cnc(N(C)C(=O)NC3CCCC3)nc2c1)c1cccc(F)c1
InChIInChI=1S/C23H26FN5O/c1-15(16-6-5-7-18(24)12-16)26-20-11-10-17-14-25-22(28-21(17)13-20)29(2)23(30)27-19-8-3-4-9-19/h5-7,10-15,19,26H,3-4,8-9H2,1-2H3,(H,27,30)/t15-/m1/s1
InChIKeyRMTKIKVPXAJHQQ-OAHLLOKOSA-N
MW407.49 g/mol
LogP5.03
Rot. Bonds5

About 3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea

3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea (PubChem CID 175132059) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea
PubChem CID175132059
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea
SMILESC[C@@H](Nc1ccc2cnc(N(C)C(=O)NC3CCCC3)nc2c1)c1cccc(F)c1
InChIInChI=1S/C23H26FN5O/c1-15(16-6-5-7-18(24)12-16)26-20-11-10-17-14-25-22(28-21(17)13-20)29(2)23(30)27-19-8-3-4-9-19/h5-7,10-15,19,26H,3-4,8-9H2,1-2H3,(H,27,30)/t15-/m1/s1
InChIKeyRMTKIKVPXAJHQQ-OAHLLOKOSA-N
XLogP5.03
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-cyclobutyl-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
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N-[1-(3-fluorophenyl)ethyl]cycloheptanamine
CID 43080032
3,4-dichloro-N-[1-(3-fluorophenyl)ethyl]aniline
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2-(cyclopentylamino)-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366185
1-cyclohexyl-N-[1-(3-fluorophenyl)ethyl]imidazol-2-amine
CID 106567027
1-N-[1-(3-fluorophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376525
N-cyclohexyl-5-(1-phenylethylamino)pyridine-2-carboxamide
CID 109182921
4-chloro-3-[(dimethylamino)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]aniline
CID 100694884
N-[1-(3-fluorophenyl)ethyl]-1H-indazol-5-amine
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3-cyclopentyl-1-(3-hydroxyphenyl)-1-methylurea
CID 107734155

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea?
The IUPAC name of 3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea (CID 175132059) is 3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea.
What is the SMILES notation for 3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea?
The canonical SMILES for 3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea is C[C@@H](Nc1ccc2cnc(N(C)C(=O)NC3CCCC3)nc2c1)c1cccc(F)c1.
What is the InChIKey of 3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea?
The InChIKey is RMTKIKVPXAJHQQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-15(16-6-5-7-18(24)12-16)26-20-11-10-17-14-25-22(28-21(17)13-20)29(2)23(30)27-19-8-3-4-9-19/h5-7,10-15,19,26H,3-4,8-9H2,1-2H3,(H,27,30)/t15-/m1/s1.
What are the key properties of 3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea?
3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea has a molecular weight of 407.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[7-[[(1R)-1-(3-fluorophenyl)ethyl]amino]quinazolin-2-yl]-1-methylurea is sourced from PubChem (CID 175132059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).