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

C28H37N7O — CID 154969504

IUPAC(2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
SMILESC[C@H](NCc1ccccn1)C(=O)NCc1ccc(CNCc2cccc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C28H37N7O/c1-22(31-21-25-6-3-4-13-30-25)28(36)32-19-24-11-9-23(10-12-24)18-29-20-26-7-5-8-27(33-26)35-16-14-34(2)15-17-35/h3-13,22,29,31H,14-21H2,1-2H3,(H,32,36)/t22-/m0/s1
InChIKeyYPYQHVGOZJHMFN-QFIPXVFZSA-N
MW487.65 g/mol
LogP2.31
Rot. Bonds11

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

(2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide (PubChem CID 154969504) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is (2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
PubChem CID154969504
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name(2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
SMILESC[C@H](NCc1ccccn1)C(=O)NCc1ccc(CNCc2cccc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C28H37N7O/c1-22(31-21-25-6-3-4-13-30-25)28(36)32-19-24-11-9-23(10-12-24)18-29-20-26-7-5-8-27(33-26)35-16-14-34(2)15-17-35/h3-13,22,29,31H,14-21H2,1-2H3,(H,32,36)/t22-/m0/s1
InChIKeyYPYQHVGOZJHMFN-QFIPXVFZSA-N
XLogP2.31
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
The IUPAC name of (2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide (CID 154969504) is (2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
The canonical SMILES for (2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide is C[C@H](NCc1ccccn1)C(=O)NCc1ccc(CNCc2cccc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of (2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
The InChIKey is YPYQHVGOZJHMFN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37N7O/c1-22(31-21-25-6-3-4-13-30-25)28(36)32-19-24-11-9-23(10-12-24)18-29-20-26-7-5-8-27(33-26)35-16-14-34(2)15-17-35/h3-13,22,29,31H,14-21H2,1-2H3,(H,32,36)/t22-/m0/s1.
What are the key properties of (2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
(2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide has a molecular weight of 487.65 g/mol, XLogP of 2.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide is sourced from PubChem (CID 154969504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).