N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide

C22H27N7O — CID 118977179

IUPACN-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
SMILESCC(=O)NC1CCCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3c2CCCC3)C1
InChIInChI=1S/C22H27N7O/c1-14(30)25-17-5-4-8-29(13-17)21-19-6-2-3-7-20(19)27-22(28-21)26-18-10-15(12-23)9-16(24)11-18/h9-11,17H,2-8,13,24H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyIPRBQRULWCDWSX-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.66
Rot. Bonds4

About N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide

N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide (PubChem CID 118977179) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
PubChem CID118977179
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC NameN-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
SMILESCC(=O)NC1CCCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3c2CCCC3)C1
InChIInChI=1S/C22H27N7O/c1-14(30)25-17-5-4-8-29(13-17)21-19-6-2-3-7-20(19)27-22(28-21)26-18-10-15(12-23)9-16(24)11-18/h9-11,17H,2-8,13,24H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyIPRBQRULWCDWSX-UHFFFAOYSA-N
XLogP2.66
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide (CID 118977179) is N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide is CC(=O)NC1CCCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3c2CCCC3)C1.
What is the InChIKey of N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide?
The InChIKey is IPRBQRULWCDWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-14(30)25-17-5-4-8-29(13-17)21-19-6-2-3-7-20(19)27-22(28-21)26-18-10-15(12-23)9-16(24)11-18/h9-11,17H,2-8,13,24H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide?
N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide has a molecular weight of 405.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 118977179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).