N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine

C25H21F2N7O — CID 172621960

IUPACN-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
SMILESCc1c(F)ccc(Nc2ncnc3cc(-c4cnn(C)c4)cc(O[C@@H](C)c4ncccn4)c23)c1F
InChIInChI=1S/C25H21F2N7O/c1-14-18(26)5-6-19(23(14)27)33-25-22-20(30-13-31-25)9-16(17-11-32-34(3)12-17)10-21(22)35-15(2)24-28-7-4-8-29-24/h4-13,15H,1-3H3,(H,30,31,33)/t15-/m0/s1
InChIKeyYVNKGMVYOSMMFL-HNNXBMFYSA-N
MW473.49 g/mol
LogP5.29
Rot. Bonds6

About N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine

N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine (PubChem CID 172621960) has the molecular formula C25H21F2N7O and a molecular weight of 473.49 g/mol. Its IUPAC name is N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
PubChem CID172621960
Molecular FormulaC25H21F2N7O
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC NameN-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
SMILESCc1c(F)ccc(Nc2ncnc3cc(-c4cnn(C)c4)cc(O[C@@H](C)c4ncccn4)c23)c1F
InChIInChI=1S/C25H21F2N7O/c1-14-18(26)5-6-19(23(14)27)33-25-22-20(30-13-31-25)9-16(17-11-32-34(3)12-17)10-21(22)35-15(2)24-28-7-4-8-29-24/h4-13,15H,1-3H3,(H,30,31,33)/t15-/m0/s1
InChIKeyYVNKGMVYOSMMFL-HNNXBMFYSA-N
XLogP5.29
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120699
ethane;2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropanamide
CID 165120415
N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120422
7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089435
(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
7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088977
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-quinoxalin-6-ylquinazolin-4-amine
CID 165120558
2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxycyclobutan-1-ol
CID 165120340
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
N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120220
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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine?
The IUPAC name of N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine (CID 172621960) is N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine?
The canonical SMILES for N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine is Cc1c(F)ccc(Nc2ncnc3cc(-c4cnn(C)c4)cc(O[C@@H](C)c4ncccn4)c23)c1F.
What is the InChIKey of N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine?
The InChIKey is YVNKGMVYOSMMFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21F2N7O/c1-14-18(26)5-6-19(23(14)27)33-25-22-20(30-13-31-25)9-16(17-11-32-34(3)12-17)10-21(22)35-15(2)24-28-7-4-8-29-24/h4-13,15H,1-3H3,(H,30,31,33)/t15-/m0/s1.
What are the key properties of N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine?
N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine has a molecular weight of 473.49 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine is sourced from PubChem (CID 172621960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).