N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide

C26H28N4O — CID 55478692

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
SMILESCc1ccc(C(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)C2CC2)cc1
InChIInChI=1S/C26H28N4O/c1-16-8-10-19(11-9-16)25(20-12-13-20)28-24(31)15-14-21-17(2)27-26-22-6-4-5-7-23(22)29-30(26)18(21)3/h4-11,20,25H,12-15H2,1-3H3,(H,28,31)
InChIKeyDUVLQOPPYIULRW-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.01
Rot. Bonds6

About N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide

N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide (PubChem CID 55478692) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
PubChem CID55478692
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
SMILESCc1ccc(C(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)C2CC2)cc1
InChIInChI=1S/C26H28N4O/c1-16-8-10-19(11-9-16)25(20-12-13-20)28-24(31)15-14-21-17(2)27-26-22-6-4-5-7-23(22)29-30(26)18(21)3/h4-11,20,25H,12-15H2,1-3H3,(H,28,31)
InChIKeyDUVLQOPPYIULRW-UHFFFAOYSA-N
XLogP5.01
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclopropyl(phenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 46513404
N-(1-cyclopropylethyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-methylpropanamide
CID 24658429
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 24610247
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-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 17470885
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-hydroxypropyl)propanamide
CID 78855998
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(3-hydroxybutyl)propanamide
CID 111429259
N-[2-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride
CID 119603111
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 17467935
3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
CID 119351132
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylpiperidin-1-yl)propyl]propanamide
CID 55721520
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 55705370

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide (CID 55478692) is N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide is Cc1ccc(C(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The InChIKey is DUVLQOPPYIULRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-16-8-10-19(11-9-16)25(20-12-13-20)28-24(31)15-14-21-17(2)27-26-22-6-4-5-7-23(22)29-30(26)18(21)3/h4-11,20,25H,12-15H2,1-3H3,(H,28,31).
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide has a molecular weight of 412.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide is sourced from PubChem (CID 55478692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).