1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide

C26H39N7O — CID 142229984

IUPAC1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC[C@@H](C)CCCCNc2nc(N(C)C)c3ccccc3n2)nn1C(C)(C)C
InChIInChI=1S/C26H39N7O/c1-18(17-28-24(34)22-16-19(2)33(31-22)26(3,4)5)12-10-11-15-27-25-29-21-14-9-8-13-20(21)23(30-25)32(6)7/h8-9,13-14,16,18H,10-12,15,17H2,1-7H3,(H,28,34)(H,27,29,30)/t18-/m0/s1
InChIKeyXLUFMCCQFSEOIF-SFHVURJKSA-N
MW465.65 g/mol
LogP4.60
Rot. Bonds10

About 1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide

1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide (PubChem CID 142229984) has the molecular formula C26H39N7O and a molecular weight of 465.65 g/mol. Its IUPAC name is 1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide
PubChem CID142229984
Molecular FormulaC26H39N7O
Molecular Weight465.65 g/mol
Exact Mass465.32
IUPAC Name1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC[C@@H](C)CCCCNc2nc(N(C)C)c3ccccc3n2)nn1C(C)(C)C
InChIInChI=1S/C26H39N7O/c1-18(17-28-24(34)22-16-19(2)33(31-22)26(3,4)5)12-10-11-15-27-25-29-21-14-9-8-13-20(21)23(30-25)32(6)7/h8-9,13-14,16,18H,10-12,15,17H2,1-7H3,(H,28,34)(H,27,29,30)/t18-/m0/s1
InChIKeyXLUFMCCQFSEOIF-SFHVURJKSA-N
XLogP4.60
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide (CID 142229984) is 1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC[C@@H](C)CCCCNc2nc(N(C)C)c3ccccc3n2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is XLUFMCCQFSEOIF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H39N7O/c1-18(17-28-24(34)22-16-19(2)33(31-22)26(3,4)5)12-10-11-15-27-25-29-21-14-9-8-13-20(21)23(30-25)32(6)7/h8-9,13-14,16,18H,10-12,15,17H2,1-7H3,(H,28,34)(H,27,29,30)/t18-/m0/s1.
What are the key properties of 1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide?
1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 465.65 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(2S)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]-2-methylhexyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 142229984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).