(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride

C20H31Cl2N5O3 — CID 18607961

IUPAC(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride
SMILESCOc1cc2ncnc(N3CCC(NC(=O)[C@@H](N)C(C)C)CC3)c2cc1OC.Cl.Cl
InChIInChI=1S/C20H29N5O3.2ClH/c1-12(2)18(21)20(26)24-13-5-7-25(8-6-13)19-14-9-16(27-3)17(28-4)10-15(14)22-11-23-19;;/h9-13,18H,5-8,21H2,1-4H3,(H,24,26);2*1H/t18-;;/m0../s1
InChIKeyNKJPIRXVHBHPQP-NTEVMMBTSA-N
MW460.41 g/mol
LogP2.56
Rot. Bonds6

About (2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride

(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride (PubChem CID 18607961) has the molecular formula C20H31Cl2N5O3 and a molecular weight of 460.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride
PubChem CID18607961
Molecular FormulaC20H31Cl2N5O3
Molecular Weight460.41 g/mol
Exact Mass459.18
IUPAC Name(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride
SMILESCOc1cc2ncnc(N3CCC(NC(=O)[C@@H](N)C(C)C)CC3)c2cc1OC.Cl.Cl
InChIInChI=1S/C20H29N5O3.2ClH/c1-12(2)18(21)20(26)24-13-5-7-25(8-6-13)19-14-9-16(27-3)17(28-4)10-15(14)22-11-23-19;;/h9-13,18H,5-8,21H2,1-4H3,(H,24,26);2*1H/t18-;;/m0../s1
InChIKeyNKJPIRXVHBHPQP-NTEVMMBTSA-N
XLogP2.56
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride (CID 18607961) is (2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride is COc1cc2ncnc(N3CCC(NC(=O)[C@@H](N)C(C)C)CC3)c2cc1OC.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride?
The InChIKey is NKJPIRXVHBHPQP-NTEVMMBTSA-N. The full InChI is InChI=1S/C20H29N5O3.2ClH/c1-12(2)18(21)20(26)24-13-5-7-25(8-6-13)19-14-9-16(27-3)17(28-4)10-15(14)22-11-23-19;;/h9-13,18H,5-8,21H2,1-4H3,(H,24,26);2*1H/t18-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride?
(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride has a molecular weight of 460.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride is sourced from PubChem (CID 18607961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).