N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine

C23H38N5O3P — CID 138468581

IUPACN-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
SMILESCOc1cc2ncnc(N3CCC(CCP(=O)(NC(C)C)NC(C)C)CC3)c2cc1OC
InChIInChI=1S/C23H38N5O3P/c1-16(2)26-32(29,27-17(3)4)12-9-18-7-10-28(11-8-18)23-19-13-21(30-5)22(31-6)14-20(19)24-15-25-23/h13-18H,7-12H2,1-6H3,(H2,26,27,29)
InChIKeyXYEWKEYYZAVNCP-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.44
Rot. Bonds10

About N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine

N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine (PubChem CID 138468581) has the molecular formula C23H38N5O3P and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
PubChem CID138468581
Molecular FormulaC23H38N5O3P
Molecular Weight463.56 g/mol
Exact Mass463.27
IUPAC NameN-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
SMILESCOc1cc2ncnc(N3CCC(CCP(=O)(NC(C)C)NC(C)C)CC3)c2cc1OC
InChIInChI=1S/C23H38N5O3P/c1-16(2)26-32(29,27-17(3)4)12-9-18-7-10-28(11-8-18)23-19-13-21(30-5)22(31-6)14-20(19)24-15-25-23/h13-18H,7-12H2,1-6H3,(H2,26,27,29)
InChIKeyXYEWKEYYZAVNCP-UHFFFAOYSA-N
XLogP4.44
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
CID 155125330
N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine
CID 142539742
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-dimethoxyphosphane;ethane
CID 154673008
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
CID 157041419
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid
CID 175033782
1-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-methylurea
CID 138468814
(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride
CID 18607961
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylsulfamoylcarbamic acid
CID 155125453
3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one
CID 57277221
(2S)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]butan-1-amine
CID 155128602
2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-methylphosphinic acid
CID 170032979
N-cyclopropyl-1-(6,7-dimethoxyquinazolin-4-yl)piperidine-3-carboxamide
CID 165435283

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine?
The IUPAC name of N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine (CID 138468581) is N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine.
What is the SMILES notation for N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine?
The canonical SMILES for N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine is COc1cc2ncnc(N3CCC(CCP(=O)(NC(C)C)NC(C)C)CC3)c2cc1OC.
What is the InChIKey of N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine?
The InChIKey is XYEWKEYYZAVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N5O3P/c1-16(2)26-32(29,27-17(3)4)12-9-18-7-10-28(11-8-18)23-19-13-21(30-5)22(31-6)14-20(19)24-15-25-23/h13-18H,7-12H2,1-6H3,(H2,26,27,29).
What are the key properties of N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine?
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine has a molecular weight of 463.56 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine is sourced from PubChem (CID 138468581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).