4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol

C26H32F2N4O4 — CID 167259480

IUPAC4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol
SMILESCOCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(OC)c(C4(O)CCOCC4)cc23)c1
InChIInChI=1S/C26H32F2N4O4/c1-15(17-9-18(11-19(29)10-17)26(27,28)14-34-3)30-24-20-12-21(25(33)5-7-36-8-6-25)23(35-4)13-22(20)31-16(2)32-24/h9-13,15,33H,5-8,14,29H2,1-4H3,(H,30,31,32)/t15-/m1/s1
InChIKeyRVGNDSRIXQHTRX-OAHLLOKOSA-N
MW502.56 g/mol
LogP4.44
Rot. Bonds8

About 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol

4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol (PubChem CID 167259480) has the molecular formula C26H32F2N4O4 and a molecular weight of 502.56 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol
PubChem CID167259480
Molecular FormulaC26H32F2N4O4
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol
SMILESCOCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(OC)c(C4(O)CCOCC4)cc23)c1
InChIInChI=1S/C26H32F2N4O4/c1-15(17-9-18(11-19(29)10-17)26(27,28)14-34-3)30-24-20-12-21(25(33)5-7-36-8-6-25)23(35-4)13-22(20)31-16(2)32-24/h9-13,15,33H,5-8,14,29H2,1-4H3,(H,30,31,32)/t15-/m1/s1
InChIKeyRVGNDSRIXQHTRX-OAHLLOKOSA-N
XLogP4.44
TPSA111.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol?
The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol (CID 167259480) is 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol?
The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol is COCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(OC)c(C4(O)CCOCC4)cc23)c1.
What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol?
The InChIKey is RVGNDSRIXQHTRX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H32F2N4O4/c1-15(17-9-18(11-19(29)10-17)26(27,28)14-34-3)30-24-20-12-21(25(33)5-7-36-8-6-25)23(35-4)13-22(20)31-16(2)32-24/h9-13,15,33H,5-8,14,29H2,1-4H3,(H,30,31,32)/t15-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol?
4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol has a molecular weight of 502.56 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxan-4-ol is sourced from PubChem (CID 167259480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).