[(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone

C25H29N5O5 — CID 176715562

IUPAC[(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone
SMILESCOCc1cc(N)ncc1N1CCN(C(=O)c2cc(OC)c(Oc3ccccc3)cn2)[C@H](CO)C1
InChIInChI=1S/C25H29N5O5/c1-33-16-17-10-24(26)28-12-21(17)29-8-9-30(18(14-29)15-31)25(32)20-11-22(34-2)23(13-27-20)35-19-6-4-3-5-7-19/h3-7,10-13,18,31H,8-9,14-16H2,1-2H3,(H2,26,28)/t18-/m0/s1
InChIKeyFAACIFGMIVLKHZ-SFHVURJKSA-N
MW479.54 g/mol
LogP2.33
Rot. Bonds8

About [(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone

[(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone (PubChem CID 176715562) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is [(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone
PubChem CID176715562
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name[(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone
SMILESCOCc1cc(N)ncc1N1CCN(C(=O)c2cc(OC)c(Oc3ccccc3)cn2)[C@H](CO)C1
InChIInChI=1S/C25H29N5O5/c1-33-16-17-10-24(26)28-12-21(17)29-8-9-30(18(14-29)15-31)25(32)20-11-22(34-2)23(13-27-20)35-19-6-4-3-5-7-19/h3-7,10-13,18,31H,8-9,14-16H2,1-2H3,(H2,26,28)/t18-/m0/s1
InChIKeyFAACIFGMIVLKHZ-SFHVURJKSA-N
XLogP2.33
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

[4-(6-amino-4-methoxy-3-pyridinyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone
CID 138674918
[(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
CID 139424737
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-methoxy-5-(4-methoxyphenoxy)-2-pyridinyl]methanone
CID 138674698
[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methanol
CID 138674922
(5-aminopyrazin-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 107375180
2-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055471
tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
[4-(6-amino-4-methoxy-3-pyridinyl)piperidin-1-yl]-[5-[(4-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]methanone
CID 138675009
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210005
[4-(6-amino-3-pyridinyl)piperidin-1-yl]-(4-methoxy-5-phenyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155411279
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-methoxy-5-[(6-methoxy-3-pyridinyl)oxy]-2-pyridinyl]methanone;4-ethyl-5-[(6-methoxy-3-pyridinyl)oxy]pyridine-2-carboxylic acid;6-piperidin-4-ylpyridazin-3-amine;dihydrochloride
CID 165059205

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone?
The IUPAC name of [(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone (CID 176715562) is [(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone?
The canonical SMILES for [(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone is COCc1cc(N)ncc1N1CCN(C(=O)c2cc(OC)c(Oc3ccccc3)cn2)[C@H](CO)C1.
What is the InChIKey of [(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone?
The InChIKey is FAACIFGMIVLKHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-33-16-17-10-24(26)28-12-21(17)29-8-9-30(18(14-29)15-31)25(32)20-11-22(34-2)23(13-27-20)35-19-6-4-3-5-7-19/h3-7,10-13,18,31H,8-9,14-16H2,1-2H3,(H2,26,28)/t18-/m0/s1.
What are the key properties of [(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone?
[(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone has a molecular weight of 479.54 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[6-amino-4-(methoxymethyl)-3-pyridinyl]-2-(hydroxymethyl)piperazin-1-yl]-(4-methoxy-5-phenoxy-2-pyridinyl)methanone is sourced from PubChem (CID 176715562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).