6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine

C26H29N5O — CID 89070215

IUPAC6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine
SMILESC=C(C)/C=C\C(=N\C)c1cccc(Nc2ncc3cc(C)c(OC4CCNC4)cc3n2)c1
InChIInChI=1S/C26H29N5O/c1-17(2)8-9-23(27-4)19-6-5-7-21(13-19)30-26-29-15-20-12-18(3)25(14-24(20)31-26)32-22-10-11-28-16-22/h5-9,12-15,22,28H,1,10-11,16H2,2-4H3,(H,29,30,31)/b9-8-,27-23-
InChIKeyNNEVEUFOUFXOMS-QECINTKJSA-N
MW427.55 g/mol
LogP4.97
Rot. Bonds7

About 6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine

6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine (PubChem CID 89070215) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine.

Molecular Properties

Compound Name6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine
PubChem CID89070215
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine
SMILESC=C(C)/C=C\C(=N\C)c1cccc(Nc2ncc3cc(C)c(OC4CCNC4)cc3n2)c1
InChIInChI=1S/C26H29N5O/c1-17(2)8-9-23(27-4)19-6-5-7-21(13-19)30-26-29-15-20-12-18(3)25(14-24(20)31-26)32-22-10-11-28-16-22/h5-9,12-15,22,28H,1,10-11,16H2,2-4H3,(H,29,30,31)/b9-8-,27-23-
InChIKeyNNEVEUFOUFXOMS-QECINTKJSA-N
XLogP4.97
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine?
The IUPAC name of 6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine (CID 89070215) is 6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine.
What is the SMILES notation for 6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine?
The canonical SMILES for 6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine is C=C(C)/C=C\C(=N\C)c1cccc(Nc2ncc3cc(C)c(OC4CCNC4)cc3n2)c1.
What is the InChIKey of 6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine?
The InChIKey is NNEVEUFOUFXOMS-QECINTKJSA-N. The full InChI is InChI=1S/C26H29N5O/c1-17(2)8-9-23(27-4)19-6-5-7-21(13-19)30-26-29-15-20-12-18(3)25(14-24(20)31-26)32-22-10-11-28-16-22/h5-9,12-15,22,28H,1,10-11,16H2,2-4H3,(H,29,30,31)/b9-8-,27-23-.
What are the key properties of 6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine?
6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine has a molecular weight of 427.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine is sourced from PubChem (CID 89070215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).