1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride

C22H30ClN5O — CID 119436252

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C22H29N5O.ClH/c1-14(23)20-10-6-7-13-26(20)21(28)12-11-17-15(2)24-22-18-8-4-5-9-19(18)25-27(22)16(17)3;/h4-5,8-9,14,20H,6-7,10-13,23H2,1-3H3;1H
InChIKeyQYZCVJIGANOJMG-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.58
Rot. Bonds4

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride (PubChem CID 119436252) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride
PubChem CID119436252
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C22H29N5O.ClH/c1-14(23)20-10-6-7-13-26(20)21(28)12-11-17-15(2)24-22-18-8-4-5-9-19(18)25-27(22)16(17)3;/h4-5,8-9,14,20H,6-7,10-13,23H2,1-3H3;1H
InChIKeyQYZCVJIGANOJMG-UHFFFAOYSA-N
XLogP3.58
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 46539183
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 24620333
methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate
CID 71702347
N-(1-cyclopropylethyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-methylpropanamide
CID 24658429
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 17470885
1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 17482204
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 26010021
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 119436856
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 120658335
N-[2-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride
CID 119603111
N'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
CID 43067931

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride (CID 119436252) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCCC1C(C)N.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride?
The InChIKey is QYZCVJIGANOJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.ClH/c1-14(23)20-10-6-7-13-26(20)21(28)12-11-17-15(2)24-22-18-8-4-5-9-19(18)25-27(22)16(17)3;/h4-5,8-9,14,20H,6-7,10-13,23H2,1-3H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride has a molecular weight of 415.97 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119436252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).