N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide

C26H31N5O2 — CID 86898251

IUPACN-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C26H31N5O2/c1-18-22(19(2)31-26(27-18)23-8-5-6-9-24(23)29-31)14-15-25(32)28-20-10-12-21(13-11-20)33-17-7-16-30(3)4/h5-6,8-13H,7,14-17H2,1-4H3,(H,28,32)
InChIKeyUGPPCSQPPZSKFV-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.40
Rot. Bonds9

About N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide

N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide (PubChem CID 86898251) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
PubChem CID86898251
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C26H31N5O2/c1-18-22(19(2)31-26(27-18)23-8-5-6-9-24(23)29-31)14-15-25(32)28-20-10-12-21(13-11-20)33-17-7-16-30(3)4/h5-6,8-13H,7,14-17H2,1-4H3,(H,28,32)
InChIKeyUGPPCSQPPZSKFV-UHFFFAOYSA-N
XLogP4.40
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 17480071
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 41337104
N-cyclopropyl-4-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]benzamide
CID 24587179
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]propanamide
CID 24618252
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 46530055
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxy-3-sulfamoylphenyl)propanamide
CID 24583642
N-(4-acetamido-3-chlorophenyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 41305553
N-(3-acetamido-4-fluorophenyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 24656121
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 41331787
N'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
CID 43067931
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 17468095
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-hydroxypropyl)propanamide
CID 78855998

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The IUPAC name of N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide (CID 86898251) is N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The canonical SMILES for N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(OCCCN(C)C)cc1.
What is the InChIKey of N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The InChIKey is UGPPCSQPPZSKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18-22(19(2)31-26(27-18)23-8-5-6-9-24(23)29-31)14-15-25(32)28-20-10-12-21(13-11-20)33-17-7-16-30(3)4/h5-6,8-13H,7,14-17H2,1-4H3,(H,28,32).
What are the key properties of N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide has a molecular weight of 445.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide is sourced from PubChem (CID 86898251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).