[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol

C23H26ClFN4O3 — CID 25252963

IUPAC[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C23H26ClFN4O3/c1-31-21-12-20-17(11-22(21)32-9-3-8-29-7-2-4-16(29)13-30)23(27-14-26-20)28-15-5-6-19(25)18(24)10-15/h5-6,10-12,14,16,30H,2-4,7-9,13H2,1H3,(H,26,27,28)/t16-/m0/s1
InChIKeyCFLKUNXNGFTVPE-INIZCTEOSA-N
MW460.94 g/mol
LogP4.40
Rot. Bonds9

About [(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol (PubChem CID 25252963) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is [(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol
PubChem CID25252963
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C23H26ClFN4O3/c1-31-21-12-20-17(11-22(21)32-9-3-8-29-7-2-4-16(29)13-30)23(27-14-26-20)28-15-5-6-19(25)18(24)10-15/h5-6,10-12,14,16,30H,2-4,7-9,13H2,1H3,(H,26,27,28)/t16-/m0/s1
InChIKeyCFLKUNXNGFTVPE-INIZCTEOSA-N
XLogP4.40
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.40
H-Bond Donors ≤ 52
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)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 72544473
(1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol
CID 25253275
3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol
CID 72544700
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-[3-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)propoxy]quinazolin-4-amine
CID 71571892
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
N-(3-chloro-4-fluorophenyl)-6-[3-(6-ethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 71571663
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine
CID 25253583
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-(3-chloro-4-fluorophenyl)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinazolin-4-amine
CID 129239945
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol (CID 25252963) is [(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC[C@H]1CO.
What is the InChIKey of [(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol?
The InChIKey is CFLKUNXNGFTVPE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-31-21-12-20-17(11-22(21)32-9-3-8-29-7-2-4-16(29)13-30)23(27-14-26-20)28-15-5-6-19(25)18(24)10-15/h5-6,10-12,14,16,30H,2-4,7-9,13H2,1H3,(H,26,27,28)/t16-/m0/s1.
What are the key properties of [(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol has a molecular weight of 460.94 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 25252963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).