6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine

C22H26N4O4 — CID 170146928

IUPAC6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3ccnc(C)c3)c2cc1OC[C@@H]1COCCO1
InChIInChI=1S/C22H26N4O4/c1-14-8-16(4-5-23-14)11-24-22-18-9-21(30-13-17-12-28-6-7-29-17)20(27-3)10-19(18)25-15(2)26-22/h4-5,8-10,17H,6-7,11-13H2,1-3H3,(H,24,25,26)/t17-/m0/s1
InChIKeyZLGROBSXTIPIIT-KRWDZBQOSA-N
MW410.47 g/mol
LogP3.06
Rot. Bonds7

About 6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine

6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine (PubChem CID 170146928) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine
PubChem CID170146928
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3ccnc(C)c3)c2cc1OC[C@@H]1COCCO1
InChIInChI=1S/C22H26N4O4/c1-14-8-16(4-5-23-14)11-24-22-18-9-21(30-13-17-12-28-6-7-29-17)20(27-3)10-19(18)25-15(2)26-22/h4-5,8-10,17H,6-7,11-13H2,1-3H3,(H,24,25,26)/t17-/m0/s1
InChIKeyZLGROBSXTIPIIT-KRWDZBQOSA-N
XLogP3.06
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine?
The IUPAC name of 6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine (CID 170146928) is 6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine is COc1cc2nc(C)nc(NCc3ccnc(C)c3)c2cc1OC[C@@H]1COCCO1.
What is the InChIKey of 6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine?
The InChIKey is ZLGROBSXTIPIIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-14-8-16(4-5-23-14)11-24-22-18-9-21(30-13-17-12-28-6-7-29-17)20(27-3)10-19(18)25-15(2)26-22/h4-5,8-10,17H,6-7,11-13H2,1-3H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of 6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine?
6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine has a molecular weight of 410.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1,4-dioxan-2-yl]methoxy]-7-methoxy-2-methyl-N-[(2-methyl-4-pyridinyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 170146928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).