N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide

C26H31N5O2 — CID 22511533

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
SMILESCCC(C(=O)Nc1ccc(N(CC)CC)cc1C)n1c2ccccc2c2nc(=O)cc(C)n21
InChIInChI=1S/C26H31N5O2/c1-6-22(26(33)27-21-14-13-19(15-17(21)4)29(7-2)8-3)31-23-12-10-9-11-20(23)25-28-24(32)16-18(5)30(25)31/h9-16,22H,6-8H2,1-5H3,(H,27,33)
InChIKeyISGRGIAGPZDNDE-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.70
Rot. Bonds7

About N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide

N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide (PubChem CID 22511533) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
PubChem CID22511533
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
SMILESCCC(C(=O)Nc1ccc(N(CC)CC)cc1C)n1c2ccccc2c2nc(=O)cc(C)n21
InChIInChI=1S/C26H31N5O2/c1-6-22(26(33)27-21-14-13-19(15-17(21)4)29(7-2)8-3)31-23-12-10-9-11-20(23)25-28-24(32)16-18(5)30(25)31/h9-16,22H,6-8H2,1-5H3,(H,27,33)
InChIKeyISGRGIAGPZDNDE-UHFFFAOYSA-N
XLogP4.70
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide (CID 22511533) is N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide is CCC(C(=O)Nc1ccc(N(CC)CC)cc1C)n1c2ccccc2c2nc(=O)cc(C)n21.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide?
The InChIKey is ISGRGIAGPZDNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-6-22(26(33)27-21-14-13-19(15-17(21)4)29(7-2)8-3)31-23-12-10-9-11-20(23)25-28-24(32)16-18(5)30(25)31/h9-16,22H,6-8H2,1-5H3,(H,27,33).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide?
N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide has a molecular weight of 445.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide is sourced from PubChem (CID 22511533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).