(4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one

C25H26N6O — CID 174568979

IUPAC(4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one
SMILES[H]/N=C(\C[C@@H](C)N(C)C)C(=O)c1ccc(Nc2cncc(-c3cc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C25H26N6O/c1-16(31(2)3)12-20(26)25(32)17-8-10-19(11-9-17)28-24-15-27-14-23(30-24)22-13-18-6-4-5-7-21(18)29-22/h4-11,13-16,26,29H,12H2,1-3H3,(H,28,30)/b26-20+/t16-/m1/s1
InChIKeyPYTXGFMRENBKEL-HBAVYMRRSA-N
MW426.52 g/mol
LogP4.91
Rot. Bonds8

About (4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one

(4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one (PubChem CID 174568979) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is (4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one.

Molecular Properties

Compound Name(4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one
PubChem CID174568979
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name(4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one
SMILES[H]/N=C(\C[C@@H](C)N(C)C)C(=O)c1ccc(Nc2cncc(-c3cc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C25H26N6O/c1-16(31(2)3)12-20(26)25(32)17-8-10-19(11-9-17)28-24-15-27-14-23(30-24)22-13-18-6-4-5-7-21(18)29-22/h4-11,13-16,26,29H,12H2,1-3H3,(H,28,30)/b26-20+/t16-/m1/s1
InChIKeyPYTXGFMRENBKEL-HBAVYMRRSA-N
XLogP4.91
TPSA97.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one?
The IUPAC name of (4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one (CID 174568979) is (4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one.
What is the SMILES notation for (4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one?
The canonical SMILES for (4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one is [H]/N=C(\C[C@@H](C)N(C)C)C(=O)c1ccc(Nc2cncc(-c3cc4ccccc4[nH]3)n2)cc1.
What is the InChIKey of (4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one?
The InChIKey is PYTXGFMRENBKEL-HBAVYMRRSA-N. The full InChI is InChI=1S/C25H26N6O/c1-16(31(2)3)12-20(26)25(32)17-8-10-19(11-9-17)28-24-15-27-14-23(30-24)22-13-18-6-4-5-7-21(18)29-22/h4-11,13-16,26,29H,12H2,1-3H3,(H,28,30)/b26-20+/t16-/m1/s1.
What are the key properties of (4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one?
(4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one has a molecular weight of 426.52 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one is sourced from PubChem (CID 174568979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).