6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine

C23H23BrN6O2 — CID 59325361

IUPAC6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
SMILESCOc1cc(Br)cc2cnc(Nc3cc(O[C@H]4CCNC4)cc(-c4cnn(C)c4)c3)nc12
InChIInChI=1S/C23H23BrN6O2/c1-30-13-16(11-27-30)14-6-18(9-20(7-14)32-19-3-4-25-12-19)28-23-26-10-15-5-17(24)8-21(31-2)22(15)29-23/h5-11,13,19,25H,3-4,12H2,1-2H3,(H,26,28,29)/t19-/m0/s1
InChIKeyTVPVRDDEDKQROY-IBGZPJMESA-N
MW495.38 g/mol
LogP4.29
Rot. Bonds6

About 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine

6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine (PubChem CID 59325361) has the molecular formula C23H23BrN6O2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
PubChem CID59325361
Molecular FormulaC23H23BrN6O2
Molecular Weight495.38 g/mol
Exact Mass494.11
IUPAC Name6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
SMILESCOc1cc(Br)cc2cnc(Nc3cc(O[C@H]4CCNC4)cc(-c4cnn(C)c4)c3)nc12
InChIInChI=1S/C23H23BrN6O2/c1-30-13-16(11-27-30)14-6-18(9-20(7-14)32-19-3-4-25-12-19)28-23-26-10-15-5-17(24)8-21(31-2)22(15)29-23/h5-11,13,19,25H,3-4,12H2,1-2H3,(H,26,28,29)/t19-/m0/s1
InChIKeyTVPVRDDEDKQROY-IBGZPJMESA-N
XLogP4.29
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The IUPAC name of 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine (CID 59325361) is 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine.
What is the SMILES notation for 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The canonical SMILES for 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine is COc1cc(Br)cc2cnc(Nc3cc(O[C@H]4CCNC4)cc(-c4cnn(C)c4)c3)nc12.
What is the InChIKey of 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The InChIKey is TVPVRDDEDKQROY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23BrN6O2/c1-30-13-16(11-27-30)14-6-18(9-20(7-14)32-19-3-4-25-12-19)28-23-26-10-15-5-17(24)8-21(31-2)22(15)29-23/h5-11,13,19,25H,3-4,12H2,1-2H3,(H,26,28,29)/t19-/m0/s1.
What are the key properties of 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine has a molecular weight of 495.38 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine is sourced from PubChem (CID 59325361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).