(2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide

C22H32N6O — CID 154969388

IUPAC(2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1ccc(CNCc2cccc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C22H32N6O/c1-17(23)22(29)25-15-19-8-6-18(7-9-19)14-24-16-20-4-3-5-21(26-20)28-12-10-27(2)11-13-28/h3-9,17,24H,10-16,23H2,1-2H3,(H,25,29)/t17-/m0/s1
InChIKeyOSCJXNAYCJVUFT-KRWDZBQOSA-N
MW396.54 g/mol
LogP1.09
Rot. Bonds8

About (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide

(2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide (PubChem CID 154969388) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide
PubChem CID154969388
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1ccc(CNCc2cccc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C22H32N6O/c1-17(23)22(29)25-15-19-8-6-18(7-9-19)14-24-16-20-4-3-5-21(26-20)28-12-10-27(2)11-13-28/h3-9,17,24H,10-16,23H2,1-2H3,(H,25,29)/t17-/m0/s1
InChIKeyOSCJXNAYCJVUFT-KRWDZBQOSA-N
XLogP1.09
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide with MolForge

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Related Compounds

(2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969504
(2R)-2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 119901488
3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride
CID 120504383
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpropanamide;trihydrochloride
CID 119901240
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]propanamide
CID 107231247
N-(2-hydroxypropyl)-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 84575059
[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine
CID 62300509
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
2-methyl-5-[[(6-morpholin-4-yl-2-pyridinyl)methylamino]methyl]phenol
CID 167980202
N-(2-hydroxyethyl)-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 84575178
2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 132657777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide (CID 154969388) is (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide is C[C@H](N)C(=O)NCc1ccc(CNCc2cccc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide?
The InChIKey is OSCJXNAYCJVUFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N6O/c1-17(23)22(29)25-15-19-8-6-18(7-9-19)14-24-16-20-4-3-5-21(26-20)28-12-10-27(2)11-13-28/h3-9,17,24H,10-16,23H2,1-2H3,(H,25,29)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide has a molecular weight of 396.54 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 154969388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).