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

C26H31N5O — CID 55475078

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)CCc1c(C)nc2c3ccccc3nn2c1C
InChIInChI=1S/C26H31N5O/c1-6-30(17-20-11-13-21(14-12-20)29(4)5)25(32)16-15-22-18(2)27-26-23-9-7-8-10-24(23)28-31(26)19(22)3/h7-14H,6,15-17H2,1-5H3
InChIKeyCYLVRXCFBKDBSI-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.55
Rot. Bonds7

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

N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide (PubChem CID 55475078) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide
PubChem CID55475078
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)CCc1c(C)nc2c3ccccc3nn2c1C
InChIInChI=1S/C26H31N5O/c1-6-30(17-20-11-13-21(14-12-20)29(4)5)25(32)16-15-22-18(2)27-26-23-9-7-8-10-24(23)28-31(26)19(22)3/h7-14H,6,15-17H2,1-5H3
InChIKeyCYLVRXCFBKDBSI-UHFFFAOYSA-N
XLogP4.55
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 134009796
N-(1-cyclopropylethyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-methylpropanamide
CID 24658429
N-(3-amino-2,2-dimethylpropyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-methylpropanamide
CID 119654934
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 55620860
N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-methylpropanamide
CID 112806596
(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55476602
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 17482492
N'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
CID 43067931
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-methylpropanamide
CID 41447091
4-[[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56511149
N-[1-(4-cyanophenyl)ethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide
CID 55592102
3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
CID 119351132

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide (CID 55475078) is N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide is CCN(Cc1ccc(N(C)C)cc1)C(=O)CCc1c(C)nc2c3ccccc3nn2c1C.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide?
The InChIKey is CYLVRXCFBKDBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-6-30(17-20-11-13-21(14-12-20)29(4)5)25(32)16-15-22-18(2)27-26-23-9-7-8-10-24(23)28-31(26)19(22)3/h7-14H,6,15-17H2,1-5H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide has a molecular weight of 429.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide is sourced from PubChem (CID 55475078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).