N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide

C26H25N5O — CID 175678392

IUPACN-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc(N[C@H]3CCCc4ccccc43)c3ccccc3n2)c1
InChIInChI=1S/C26H25N5O/c1-17(32)27-19-10-7-11-20(16-19)28-26-30-24-14-5-4-13-22(24)25(31-26)29-23-15-6-9-18-8-2-3-12-21(18)23/h2-5,7-8,10-14,16,23H,6,9,15H2,1H3,(H,27,32)(H2,28,29,30,31)/t23-/m0/s1
InChIKeySJCZRRBZJXRXPJ-QHCPKHFHSA-N
MW423.52 g/mol
LogP5.82
Rot. Bonds5

About N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide

N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide (PubChem CID 175678392) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide
PubChem CID175678392
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC NameN-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc(N[C@H]3CCCc4ccccc43)c3ccccc3n2)c1
InChIInChI=1S/C26H25N5O/c1-17(32)27-19-10-7-11-20(16-19)28-26-30-24-14-5-4-13-22(24)25(31-26)29-23-15-6-9-18-8-2-3-12-21(18)23/h2-5,7-8,10-14,16,23H,6,9,15H2,1H3,(H,27,32)(H2,28,29,30,31)/t23-/m0/s1
InChIKeySJCZRRBZJXRXPJ-QHCPKHFHSA-N
XLogP5.82
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide (CID 175678392) is N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nc(N[C@H]3CCCc4ccccc43)c3ccccc3n2)c1.
What is the InChIKey of N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide?
The InChIKey is SJCZRRBZJXRXPJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N5O/c1-17(32)27-19-10-7-11-20(16-19)28-26-30-24-14-5-4-13-22(24)25(31-26)29-23-15-6-9-18-8-2-3-12-21(18)23/h2-5,7-8,10-14,16,23H,6,9,15H2,1H3,(H,27,32)(H2,28,29,30,31)/t23-/m0/s1.
What are the key properties of N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide has a molecular weight of 423.52 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 175678392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).