1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one

C24H32Cl2N4O — CID 24741961

IUPAC1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one
SMILESCC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C24H32Cl2N4O/c1-16(2)13-22(27)20-5-4-8-28-23(20)29-9-11-30(12-10-29)24(31)17(3)14-18-6-7-19(25)15-21(18)26/h4-8,15-17,22H,9-14,27H2,1-3H3/t17?,22-/m1/s1
InChIKeyMOMRIRWEAKSZIE-IVAFLUGOSA-N
MW463.45 g/mol
LogP4.96
Rot. Bonds7

About 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one

1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one (PubChem CID 24741961) has the molecular formula C24H32Cl2N4O and a molecular weight of 463.45 g/mol. Its IUPAC name is 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one
PubChem CID24741961
Molecular FormulaC24H32Cl2N4O
Molecular Weight463.45 g/mol
Exact Mass462.20
IUPAC Name1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one
SMILESCC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C24H32Cl2N4O/c1-16(2)13-22(27)20-5-4-8-28-23(20)29-9-11-30(12-10-29)24(31)17(3)14-18-6-7-19(25)15-21(18)26/h4-8,15-17,22H,9-14,27H2,1-3H3/t17?,22-/m1/s1
InChIKeyMOMRIRWEAKSZIE-IVAFLUGOSA-N
XLogP4.96
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327878
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 32
CID 5327879
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 33
CID 5327880
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 34
CID 5327881
6-(2,6-Dichlorophenyl)-8-methyl-2-(pyridin-3-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327887
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 42
CID 5327889
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 43
CID 5327890
Pyrido[2,3-d]pyrimidin-7-one deriv. 13
CID 5328633
7-Amino-3-(2,6-dichlorophenyl)-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328700
3-(2,6-Dichlorophenyl)-1-methyl-7-(methylamino)-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328701
3-(2,6-Dichlorophenyl)-7-{[3-(diethylamino)propyl]amino}-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328704
3-(2,6-Dichlorophenyl)-7-{[4-(diethylamino)butyl]amino}-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328705

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one (CID 24741961) is 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one is CC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one?
The InChIKey is MOMRIRWEAKSZIE-IVAFLUGOSA-N. The full InChI is InChI=1S/C24H32Cl2N4O/c1-16(2)13-22(27)20-5-4-8-28-23(20)29-9-11-30(12-10-29)24(31)17(3)14-18-6-7-19(25)15-21(18)26/h4-8,15-17,22H,9-14,27H2,1-3H3/t17?,22-/m1/s1.
What are the key properties of 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one?
1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one has a molecular weight of 463.45 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 24741961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).