2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol

C24H34N6O2 — CID 146739493

IUPAC2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol
SMILESC/N=C/C(=C(N)CO)c1ccc2ncnc(NCC3CCC(N4CCOCC4)CC3)c2c1
InChIInChI=1S/C24H34N6O2/c1-26-14-21(22(25)15-31)18-4-7-23-20(12-18)24(29-16-28-23)27-13-17-2-5-19(6-3-17)30-8-10-32-11-9-30/h4,7,12,14,16-17,19,31H,2-3,5-6,8-11,13,15,25H2,1H3,(H,27,28,29)/b22-21?,26-14+
InChIKeyTZMKDTLHUOVQEF-XIHRRMGZSA-N
MW438.58 g/mol
LogP2.30
Rot. Bonds7

About 2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol

2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol (PubChem CID 146739493) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol.

Molecular Properties

Compound Name2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol
PubChem CID146739493
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol
SMILESC/N=C/C(=C(N)CO)c1ccc2ncnc(NCC3CCC(N4CCOCC4)CC3)c2c1
InChIInChI=1S/C24H34N6O2/c1-26-14-21(22(25)15-31)18-4-7-23-20(12-18)24(29-16-28-23)27-13-17-2-5-19(6-3-17)30-8-10-32-11-9-30/h4,7,12,14,16-17,19,31H,2-3,5-6,8-11,13,15,25H2,1H3,(H,27,28,29)/b22-21?,26-14+
InChIKeyTZMKDTLHUOVQEF-XIHRRMGZSA-N
XLogP2.30
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol?
The IUPAC name of 2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol (CID 146739493) is 2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol.
What is the SMILES notation for 2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol?
The canonical SMILES for 2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol is C/N=C/C(=C(N)CO)c1ccc2ncnc(NCC3CCC(N4CCOCC4)CC3)c2c1.
What is the InChIKey of 2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol?
The InChIKey is TZMKDTLHUOVQEF-XIHRRMGZSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-26-14-21(22(25)15-31)18-4-7-23-20(12-18)24(29-16-28-23)27-13-17-2-5-19(6-3-17)30-8-10-32-11-9-30/h4,7,12,14,16-17,19,31H,2-3,5-6,8-11,13,15,25H2,1H3,(H,27,28,29)/b22-21?,26-14+.
What are the key properties of 2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol?
2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol has a molecular weight of 438.58 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylimino-3-[4-[(4-morpholin-4-ylcyclohexyl)methylamino]quinazolin-6-yl]but-2-en-1-ol is sourced from PubChem (CID 146739493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).