(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one

C28H26FN7O3 — CID 165120670

IUPAC(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncccc4c3F)c12)C(=O)N1CCOCC1
InChIInChI=1S/C28H26FN7O3/c1-17(28(37)36-8-10-38-11-9-36)39-24-13-18(19-14-33-35(2)15-19)12-23-25(24)27(32-16-31-23)34-22-6-5-21-20(26(22)29)4-3-7-30-21/h3-7,12-17H,8-11H2,1-2H3,(H,31,32,34)/t17-/m0/s1
InChIKeyCVXJVDZBRABAHH-KRWDZBQOSA-N
MW527.56 g/mol
LogP4.09
Rot. Bonds6

About (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one

(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one (PubChem CID 165120670) has the molecular formula C28H26FN7O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
PubChem CID165120670
Molecular FormulaC28H26FN7O3
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Name(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncccc4c3F)c12)C(=O)N1CCOCC1
InChIInChI=1S/C28H26FN7O3/c1-17(28(37)36-8-10-38-11-9-36)39-24-13-18(19-14-33-35(2)15-19)12-23-25(24)27(32-16-31-23)34-22-6-5-21-20(26(22)29)4-3-7-30-21/h3-7,12-17H,8-11H2,1-2H3,(H,31,32,34)/t17-/m0/s1
InChIKeyCVXJVDZBRABAHH-KRWDZBQOSA-N
XLogP4.09
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethane;2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropanamide
CID 165120415
5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120699
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
CID 171089539
2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxycyclobutan-1-ol
CID 165120340
5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120402
5-(3-fluoro-1-methylpiperidin-4-yl)oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 166592246
N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
CID 165120613
CID 165120534
CID 165120534
N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120422
N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
CID 172621960
N-(4-fluoropyrazolo[1,5-a]pyridin-5-yl)-7-(1-methylpyrazol-4-yl)-5-[(1R)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
CID 172621900
6-[[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-5-fluoro-1H-quinolin-2-one
CID 165120383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one (CID 165120670) is (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one is C[C@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncccc4c3F)c12)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
The InChIKey is CVXJVDZBRABAHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26FN7O3/c1-17(28(37)36-8-10-38-11-9-36)39-24-13-18(19-14-33-35(2)15-19)12-23-25(24)27(32-16-31-23)34-22-6-5-21-20(26(22)29)4-3-7-30-21/h3-7,12-17H,8-11H2,1-2H3,(H,31,32,34)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one has a molecular weight of 527.56 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 165120670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).