N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine

C25H31ClFN5O2 — CID 167060447

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(C)C)CC1
InChIInChI=1S/C25H31ClFN5O2/c1-17(2)32-10-8-31(9-11-32)7-4-12-34-24-14-19-22(15-23(24)33-3)28-16-29-25(19)30-18-5-6-21(27)20(26)13-18/h5-6,13-17H,4,7-12H2,1-3H3,(H,28,29,30)
InChIKeyMXXRAGGUOPYCFC-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.97
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 167060447) has the molecular formula C25H31ClFN5O2 and a molecular weight of 488.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
PubChem CID167060447
Molecular FormulaC25H31ClFN5O2
Molecular Weight488.01 g/mol
Exact Mass487.22
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(C)C)CC1
InChIInChI=1S/C25H31ClFN5O2/c1-17(2)32-10-8-31(9-11-32)7-4-12-34-24-14-19-22(15-23(24)33-3)28-16-29-25(19)30-18-5-6-21(27)20(26)13-18/h5-6,13-17H,4,7-12H2,1-3H3,(H,28,29,30)
InChIKeyMXXRAGGUOPYCFC-UHFFFAOYSA-N
XLogP4.97
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinazolin-4-amine
CID 129239945
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 167060447) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(C)C)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is MXXRAGGUOPYCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O2/c1-17(2)32-10-8-31(9-11-32)7-4-12-34-24-14-19-22(15-23(24)33-3)28-16-29-25(19)30-18-5-6-21(27)20(26)13-18/h5-6,13-17H,4,7-12H2,1-3H3,(H,28,29,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 488.01 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 167060447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).