4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine

C24H28F3N4OP — CID 167166327

IUPAC4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine
SMILESCc1nc(NCc2cccc(C(F)F)c2F)c2cc(P3(=O)CCCC3)c(NC(C)C)cc2n1
InChIInChI=1S/C24H28F3N4OP/c1-14(2)29-20-12-19-18(11-21(20)33(32)9-4-5-10-33)24(31-15(3)30-19)28-13-16-7-6-8-17(22(16)25)23(26)27/h6-8,11-12,14,23,29H,4-5,9-10,13H2,1-3H3,(H,28,30,31)
InChIKeyMNAYBJFVDMFBRU-UHFFFAOYSA-N
MW476.48 g/mol
LogP6.23
Rot. Bonds7

About 4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine

4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine (PubChem CID 167166327) has the molecular formula C24H28F3N4OP and a molecular weight of 476.48 g/mol. Its IUPAC name is 4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine
PubChem CID167166327
Molecular FormulaC24H28F3N4OP
Molecular Weight476.48 g/mol
Exact Mass476.20
IUPAC Name4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine
SMILESCc1nc(NCc2cccc(C(F)F)c2F)c2cc(P3(=O)CCCC3)c(NC(C)C)cc2n1
InChIInChI=1S/C24H28F3N4OP/c1-14(2)29-20-12-19-18(11-21(20)33(32)9-4-5-10-33)24(31-15(3)30-19)28-13-16-7-6-8-17(22(16)25)23(26)27/h6-8,11-12,14,23,29H,4-5,9-10,13H2,1-3H3,(H,28,30,31)
InChIKeyMNAYBJFVDMFBRU-UHFFFAOYSA-N
XLogP6.23
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine
CID 172679319
6-(2-cyclopropyl-2-methoxyethoxy)-N-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146264
6-(6-azaspiro[3.5]nonan-6-yl)-N-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 156726415
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 166057881
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2,7-dimethyl-6-piperidin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164918483
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,8-dimethyl-6-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156737193
butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 177000532
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile
CID 164918820
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile
CID 166546236
2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol
CID 170146064
7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane
CID 164918816

Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine?
The IUPAC name of 4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine (CID 167166327) is 4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine.
What is the SMILES notation for 4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine?
The canonical SMILES for 4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine is Cc1nc(NCc2cccc(C(F)F)c2F)c2cc(P3(=O)CCCC3)c(NC(C)C)cc2n1.
What is the InChIKey of 4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine?
The InChIKey is MNAYBJFVDMFBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N4OP/c1-14(2)29-20-12-19-18(11-21(20)33(32)9-4-5-10-33)24(31-15(3)30-19)28-13-16-7-6-8-17(22(16)25)23(26)27/h6-8,11-12,14,23,29H,4-5,9-10,13H2,1-3H3,(H,28,30,31).
What are the key properties of 4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine?
4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine has a molecular weight of 476.48 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine is sourced from PubChem (CID 167166327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).