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

C25H30ClFN4O3 — CID 25253275

IUPAC(1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol
SMILESCC[C@H](O)[C@@H]1CCCN1CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C25H30ClFN4O3/c1-3-22(32)21-6-4-9-31(21)10-5-11-34-24-13-17-20(14-23(24)33-2)28-15-29-25(17)30-16-7-8-19(27)18(26)12-16/h7-8,12-15,21-22,32H,3-6,9-11H2,1-2H3,(H,28,29,30)/t21-,22-/m0/s1
InChIKeyKXGVCLMWAZMNRB-VXKWHMMOSA-N
MW488.99 g/mol
LogP5.18
Rot. Bonds10

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

(1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 25253275) has the molecular formula C25H30ClFN4O3 and a molecular weight of 488.99 g/mol. Its IUPAC name is (1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID25253275
Molecular FormulaC25H30ClFN4O3
Molecular Weight488.99 g/mol
Exact Mass488.20
IUPAC Name(1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol
SMILESCC[C@H](O)[C@@H]1CCCN1CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C25H30ClFN4O3/c1-3-22(32)21-6-4-9-31(21)10-5-11-34-24-13-17-20(14-23(24)33-2)28-15-29-25(17)30-16-7-8-19(27)18(26)12-16/h7-8,12-15,21-22,32H,3-6,9-11H2,1-2H3,(H,28,29,30)/t21-,22-/m0/s1
InChIKeyKXGVCLMWAZMNRB-VXKWHMMOSA-N
XLogP5.18
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 55.18
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

[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol
CID 25252963
N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 72544473
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)-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-(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-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
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-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-(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 (1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of (1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol (CID 25253275) is (1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol is CC[C@H](O)[C@@H]1CCCN1CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of (1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is KXGVCLMWAZMNRB-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30ClFN4O3/c1-3-22(32)21-6-4-9-31(21)10-5-11-34-24-13-17-20(14-23(24)33-2)28-15-29-25(17)30-16-7-8-19(27)18(26)12-16/h7-8,12-15,21-22,32H,3-6,9-11H2,1-2H3,(H,28,29,30)/t21-,22-/m0/s1.
What are the key properties of (1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol?
(1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 488.99 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 25253275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).