6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

C33H31ClFN5O2 — CID 143748778

IUPAC6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccn(C[C@H]6CN7CCC[C@@H]7CO6)c5)cc34)cc2Cl)c1
InChIInChI=1S/C33H31ClFN5O2/c34-30-15-26(7-9-32(30)42-19-22-3-1-4-25(35)13-22)38-33-29-14-23(6-8-31(29)36-21-37-33)24-10-12-39(16-24)17-28-18-40-11-2-5-27(40)20-41-28/h1,3-4,6-10,12-16,21,27-28H,2,5,11,17-20H2,(H,36,37,38)/t27-,28+/m1/s1
InChIKeyRXDKUWJNLWVQHY-IZLXSDGUSA-N
MW584.10 g/mol
LogP7.08
Rot. Bonds8

About 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (PubChem CID 143748778) has the molecular formula C33H31ClFN5O2 and a molecular weight of 584.10 g/mol. Its IUPAC name is 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
PubChem CID143748778
Molecular FormulaC33H31ClFN5O2
Molecular Weight584.10 g/mol
Exact Mass583.22
IUPAC Name6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccn(C[C@H]6CN7CCC[C@@H]7CO6)c5)cc34)cc2Cl)c1
InChIInChI=1S/C33H31ClFN5O2/c34-30-15-26(7-9-32(30)42-19-22-3-1-4-25(35)13-22)38-33-29-14-23(6-8-31(29)36-21-37-33)24-10-12-39(16-24)17-28-18-40-11-2-5-27(40)20-41-28/h1,3-4,6-10,12-16,21,27-28H,2,5,11,17-20H2,(H,36,37,38)/t27-,28+/m1/s1
InChIKeyRXDKUWJNLWVQHY-IZLXSDGUSA-N
XLogP7.08
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.10
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine with MolForge

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Related Compounds

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[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
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4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
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N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
[3-Chloro-4-(pyridin-2-ylmethoxy)-phenyl]-[5-(tetrahydro-pyran-4-yloxy)-quinazolin-4-yl]-amine
CID 44403429
N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-methyl-5-(3-(morpholinomethyl)phenyl)pyrimidin-4-amine
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N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
CID 71662243
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662244
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662245
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662406
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)quinazolin-4-amine
CID 71663312

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The IUPAC name of 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (CID 143748778) is 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccn(C[C@H]6CN7CCC[C@@H]7CO6)c5)cc34)cc2Cl)c1.
What is the InChIKey of 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The InChIKey is RXDKUWJNLWVQHY-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H31ClFN5O2/c34-30-15-26(7-9-32(30)42-19-22-3-1-4-25(35)13-22)38-33-29-14-23(6-8-31(29)36-21-37-33)24-10-12-39(16-24)17-28-18-40-11-2-5-27(40)20-41-28/h1,3-4,6-10,12-16,21,27-28H,2,5,11,17-20H2,(H,36,37,38)/t27-,28+/m1/s1.
What are the key properties of 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine has a molecular weight of 584.10 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 143748778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).