N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride

C21H28ClN5O — CID 119566802

IUPACN-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC1(CN)CCCC1.Cl
InChIInChI=1S/C21H27N5O.ClH/c1-14-16(9-10-19(27)24-21(13-22)11-5-6-12-21)15(2)26-20(23-14)17-7-3-4-8-18(17)25-26;/h3-4,7-8H,5-6,9-13,22H2,1-2H3,(H,24,27);1H
InChIKeyAKCYJABMXCIZDS-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.24
Rot. Bonds5

About N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride

N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride (PubChem CID 119566802) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride
PubChem CID119566802
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC1(CN)CCCC1.Cl
InChIInChI=1S/C21H27N5O.ClH/c1-14-16(9-10-19(27)24-21(13-22)11-5-6-12-21)15(2)26-20(23-14)17-7-3-4-8-18(17)25-26;/h3-4,7-8H,5-6,9-13,22H2,1-2H3,(H,24,27);1H
InChIKeyAKCYJABMXCIZDS-UHFFFAOYSA-N
XLogP3.24
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
CID 43067931
N-[2-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride
CID 119603111
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)-1-pyrrolidin-1-ylpropan-1-one
CID 17482492
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507242
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-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 55620860
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 17480071
(3-methyloxetan-3-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 47590308
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29370690
N-[cyclopropyl(phenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 46513404

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride (CID 119566802) is N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC1(CN)CCCC1.Cl.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride?
The InChIKey is AKCYJABMXCIZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.ClH/c1-14-16(9-10-19(27)24-21(13-22)11-5-6-12-21)15(2)26-20(23-14)17-7-3-4-8-18(17)25-26;/h3-4,7-8H,5-6,9-13,22H2,1-2H3,(H,24,27);1H.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride?
N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 119566802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).